5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]t
Thuốc Gốc
Small Molecule
CTHH: C22H20ClFN4O3S
PTK: 474.936
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
474.936
Monoisotopic mass
474.092867128
InChI
InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m1/s1
InChI Key
InChIKey=IYGIXVNAMZPBDK-CQSZACIVSA-N
IUPAC Name
5-chloro-N-[(3R)-1-({[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide
Traditional IUPAC Name
5-chloro-N-[(3R)-1-({[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILES
[H][C@]1(CCN(CC(=O)NC2=C(F)C=C(C=C2)N2C=CC=CC2=O)C1)NC(=O)C1=CC=C(Cl)S1
Độ hòa tan
1.95e-03 g/l
logP
2.68
logS
-5.4
pKa (strongest acidic)
11.57
pKa (Strongest Basic)
5.25
PSA
81.75 Å2
Refractivity
122.71 m3·mol-1
Polarizability
45.78 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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