N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-
Thuốc Gốc
Small Molecule
CTHH: C20H22F4N4O4S
PTK: 490.472
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
490.472
Monoisotopic mass
490.129788722
InChI
InChI=1S/C20H22F4N4O4S/c21-13-3-1-12(2-4-13)17(20(22,23)24)27-15(18(30)28-19(11-25)7-8-19)10-33(31,32)9-14-5-6-16(29)26-14/h1-4,14-15,17,27H,5-10H2,(H,26,29)(H,28,30)/t14-,15-,17-/m0/s1
InChI Key
InChIKey=JLPXDVXMMYRTKN-ZOBUZTSGSA-N
IUPAC Name
(2R)-N-(1-cyanocyclopropyl)-3-({[(2S)-5-oxopyrrolidin-2-yl]methane}sulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide
Traditional IUPAC Name
(2R)-N-(1-cyanocyclopropyl)-3-{[(2S)-5-oxopyrrolidin-2-yl]methanesulfonyl}-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide
SMILES
[H][C@@](CS(=O)(=O)C[C@]1([H])CCC(=O)N1)(N[C@@]([H])(C1=CC=C(F)C=C1)C(F)(F)F)C(=O)NC1(CC1)C#N
Độ hòa tan
2.10e-01 g/l
logP
0.17
logS
-3.4
pKa (strongest acidic)
6.11
pKa (Strongest Basic)
2.03
PSA
128.16 Å2
Refractivity
107.04 m3·mol-1
Polarizability
42.58 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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