C41H49FN5O8P tsütidiin, N-atsetüül-5 '-o- [Bis (4-metoksüfenüül) fenüülmetüül] -2'-desoksü-2 '-fluoro-, 3 ′-[2-tsüanoetüül N, N-Bis (1-metüüleetüül) fosfoor] (aci) (aci) (aci) (aci) (aci) (aci)
CAS -i registri number
159414-99-0
Peamised füüsilised omadused | Väärtustama | Tingimus |
Molekulmass | 789.83 | - |
PKA (ennustatud) | 10.11 ± 0,20 | Kõige happelisem temp: 25 ° C |
Kanoonilised naeratused
N#CCCOP (OC1C (F) C (OC1COC (C = 2C = CC = CC2) (C3 = CC = C (OC) C = C3) C4 = CC = CC = C (OC) C = C4) N5C = CC (= NC5 = O) NC (= O) C) N (C) C (C) C (C) C (C) C (C) C (C) C (
Isomeersed naeratused
C (OC [C @@ H] 1 [c @@ h] (op (n (c (c) c) c (c) c) c) occc#n) [c @@ h] (f) [c @@ h] (o1) n2c (= o) n = c (nc (c) c) c = o) (c3 = c3 = c = c = c = c) (C4) (C4 = C (C3) (C4) (C3) (C3 = C) (C3) (C3 = C) (C3) (C3 = C) (C3) (C3) (C3) (C3) (C3) (C3) (C3) (C3) (C3) (C3) (C3) (C3) (C3) (OC) C = C4) C5 = CC = CC = C5
Intrici
Tolli = 1S/C41H49FN5O8P/C1-27 (2) 47 (28 (3) 4) 56 (53-25-11-23-43) 55-38-35 (54-39 (54-39 (37 (38) 42) 46-24-36 (44-3) 48) 48) 46 (5) 48) (44-36 (5) 48) 48) 41 (30-12-9-8-10-13-30,31-31-14-18-33 (50-6) 19-15-31) 32-16-20-34 (51-7) 21-17-32/H8-10,10,10,12-22,24,27-28,35,37-39H, 11,25-26H2,2,1 -1- 44,45,48,49)/T35-, 37-, 38-, 39-, 56?/M1/S1
Tolli võti
Cnfkjhkdsrxnfl-utxremqhsa-n
1 selle aine teine nimi
Tsütidiin,N-atsetüül -5 ′ -O-[bis (4-metoksüfenüül) fenüülmetüül] -2 '-deoksü-2' -fluoro-, 3 ′-[2-tsüanoetüleeritud bis (1-metüületüül) fosfor adiiti (9CI) (9CI)
Spektrid saadaval
Mass
Saadaolevad omadused
Bioloogiline
Kemikaal-
Lipinski
Struktuuriga seotud
Omand | Väärtustama | Tingimus | Allikas |
Biokontsentreerimistegur | 8,60 | Ph 1; Temp: 25 ° C | (1) ACD |
Biokontsentreerimistegur | 90.3 | pH 2; Temp: 25 ° C | (1) ACD |
Biokontsentreerimistegur | 3940 | pH 3; Temp: 25 ° C | (1) ACD |
Biokontsentreerimistegur | 39100 | pH 4; Temp: 25 ° C | (1) ACD |
Biokontsentreerimistegur | 64300 | pH 5; Temp: 25 ° C | (1) ACD |
Biokontsentreerimistegur | 68100 | pH 6; Temp: 25 ° C | (1) ACD |
Biokontsentreerimistegur | 68300 | pH 7; Temp: 25 ° C | (1) ACD |
Biokontsentreerimistegur | 66800 | pH 8; Temp: 25 ° C | (1) ACD |
Biokontsentreerimistegur | 54300 | pH 9; Temp: 25 ° C | (1) ACD |
Biokontsentreerimistegur | 19200 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Arvutatud Advanced Chemistry Development (ACD/Labs) tarkvara V11.02 (© 1994-2023 ACD/Labs)
Omand | Väärtustama | Tingimus | Allikas |
KOC | 12.6 | Ph 1; Temp: 25 ° C | (1) ACD |
KOC | 133 | pH 2; Temp: 25 ° C | (1) ACD |
KOC | 5790 | pH 3; Temp: 25 ° C | (1) ACD |
KOC | 57400 | pH 4; Temp: 25 ° C | (1) ACD |
KOC | 94500 | pH 5; Temp: 25 ° C | (1) ACD |
KOC | 1,00 x 105 | pH 6; Temp: 25 ° C | (1) ACD |
KOC | 1,00 x 105 | pH 7; Temp: 25 ° C | (1) ACD |
KOC | 98200 | pH 8; Temp: 25 ° C | (1) ACD |
KOC | 79700 | pH 9; Temp: 25 ° C | (1) ACD |
KOC | 28200 | pH 10; Temp: 25 ° C | (1) ACD |
Omand | Väärtustama | Tingimus | Allikas |
logd | 2.76 | Ph 1; Temp: 25 ° C | (1) ACD |
logd | 3.79 | pH 2; Temp: 25 ° C | (1) ACD |
logd | 5.43 | pH 3; Temp: 25 ° C | (1) ACD |
logd | 6.42 | pH 4; Temp: 25 ° C | (1) ACD |
logd | 6.64 | pH 5; Temp: 25 ° C | (1) ACD |
logd | 6.66 | pH 6; Temp: 25 ° C | (1) ACD |
logd | 6.66 | pH 7; Temp: 25 ° C | (1) ACD |
logd | 6.65 | pH 8; Temp: 25 ° C | (1) ACD |
logd | 6.56 | pH 9; Temp: 25 ° C | (1) ACD |
logd | 6.11 | pH 10; Temp: 25 ° C | (1) ACD |
logp | 6,666 ± 0,764 | Temp: 25 ° C | (1) ACD |
Massiline lahustuvus | 4,5 x 10-5 g/L | Temp: 25 ° C | (1) ACD |
Massiline lahustuvus | 0,36 g/L | Ph 1; Temp: 25 ° C | (1) ACD |
Massiline lahustuvus | 0,035 g/L | pH 2; Temp: 25 ° C | (1) ACD |
Massiline lahustuvus | 7,90 x 10-4 g/L | pH 3; Temp: 25 ° C | (1) ACD |
Massiline lahustuvus | 7,9 x 10-5 g/L | pH 4; Temp: 25 ° C | (1) ACD |
Massiline lahustuvus | 4,8 x 10-5 g/L | pH 5; Temp: 25 ° C | (1) ACD |
Massiline lahustuvus | 4,6 x 10-5 g/L | pH 6; Temp: 25 ° C | (1) ACD |
Massiline lahustuvus | 4,6 x 10-5 g/L | pH 7; Temp: 25 ° C | (1) ACD |
Massiline lahustuvus | 4,7 x 10-5 g/L | pH 8; Temp: 25 ° C | (1) ACD |
Massiline lahustuvus | 5,7 x 10-5 g/L | pH 9; Temp: 25 ° C | (1) ACD |
Massiline lahustuvus | 1,6 x 10-4 g/L | pH 10; Temp: 25 ° C | (1) ACD |
Massiline lahustuvus | 4,6 x 10-5 g/L | Puhverdamata vesi pH 7,00; Temp: 25 ° C | (1) ACD |
Molaarne sisemine lahustuvus | 5,7 x 10-8 mol/L | Temp: 25 ° C | (1) ACD |
Molaarne lahustuvus | 4,6 x 10-4 mol/L | Ph 1; Temp: 25 ° C | (1) ACD |
Molaarne lahustuvus | 4,4 x 10-5 mol/L | pH 2; Temp: 25 ° C | (1) ACD |
Molaarne lahustuvus | 1,00 x 10-6 mol/L | pH 3; Temp: 25 ° C | (1) ACD |
Molaarne lahustuvus | 1,0 x 10-7 mol/L | pH 4; Temp: 25 ° C | (1) ACD |
Molaarne lahustuvus | 6,1 x 10-8 mol/L | pH 5; Temp: 25 ° C | (1) ACD |
Molaarne lahustuvus | 5,8 x 10-8 mol/L | pH 6; Temp: 25 ° C | (1) ACD |
Molaarne lahustuvus | 5,8 x 10-8 mol/L | pH 7; Temp: 25 ° C | (1) ACD |
Molaarne lahustuvus | 5,9 x 10-8 mol/L | pH 8; Temp: 25 ° C | (1) ACD |
Omand | Väärtustama | Tingimus | Allikas |
Molaarne lahustuvus | 7,2 x 10-8 mol/L | pH 9; Temp: 25 ° C | (1) ACD |
Molaarne lahustuvus | 2,0 x 10-7 mol/L | pH 10; Temp: 25 ° C | (1) ACD |
Molaarne lahustuvus | 5,8 x 10-8 mol/L | Puhverdamata vesi pH 7,00; Temp: 25 ° C | (1) ACD |
Molekulmass | 789.83 | ||
pka | 10.11 ± 0,20 | Kõige happelisem temp: 25 ° C | (1) ACD |
pka | 3,57 ± 0,20 | Kõige põhilisem temp: 25 ° C | (1) ACD |
(1) Arvutatud Advanced Chemistry Development (ACD/Labs) tarkvara V11.02 (© 1994-2023 ACD/Labs)
Omand | Väärtustama | Tingimusallikas |
Polaarpind | 158 A2 | (1) ACD |
(1) Arvutatud Advanced Chemistry Development (ACD/Labs) tarkvara V11.02 (© 1994-2023 ACD/Labs)