5-chloro-N-[(3R)-1-({[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide

• ChemBase编号: 5505
• 分子式: C22H20ClFN4O3S
• 平均质量: 474.9356032
• 单一同位素质量: 474.09286742
• SMILES: Fc1cc(n2ccccc2=O)ccc1NC(=O)CN1C[C@@H](CC1)NC(=O)c1ccc(s1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1F)n1ccccc1=O)CN1CC[C@H](C1)NC(=O)c1ccc(s1)Cl
• 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
• InChIKey: IYGIXVNAMZPBDK-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(3R)-1-({[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(3R)-1-({[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• 别名: 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide

登记号

• PubChem SID: 160968933; 99444343
• PubChem CID: 42628060

理论计算性质

JChem

• Acid pKa: 11.56744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4827895
• LogD (pH = 7.4): 2.6744545
• Log P: 2.6775684
• 摩尔折射率: 122.7133 cm^3
• 极化性: 45.38437 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.41
• LOG S: -5.39
• 溶解度: 1.95e-03 g/l

详细说明

DrugBank - DB07872

Drug information: experimental