5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl
Thuốc Gốc
Small Molecule
CTHH: C22H20ClFN4O4S
PTK: 490.935
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
490.935
Monoisotopic mass
490.08778175
InChI
InChI=1S/C22H20ClFN4O4S/c23-19-7-6-18(33-19)22(32)26-16-10-27(11-17(16)29)12-20(30)25-15-5-4-13(9-14(15)24)28-8-2-1-3-21(28)31/h1-9,16-17,29H,10-12H2,(H,25,30)(H,26,32)/t16-,17-/m0/s1
InChI Key
InChIKey=ARAVOODWJJJNBY-IRXDYDNUSA-N
IUPAC Name
5-chloro-N-[(3S,4S)-1-({[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]carbamoyl}methyl)-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide
Traditional IUPAC Name
5-chloro-N-[(3S,4S)-1-({[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]carbamoyl}methyl)-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide
SMILES
[H][C@]1(O)CN(CC(=O)NC2=C(F)C=C(C=C2)N2C=CC=CC2=O)C[C@]1([H])NC(=O)C1=CC=C(Cl)S1
Độ hòa tan
3.12e-03 g/l
logP
1.99
logS
-5.2
pKa (strongest acidic)
11.57
pKa (Strongest Basic)
4.78
PSA
101.98 Å2
Refractivity
123.81 m3·mol-1
Polarizability
47.88 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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