5-chloro-N-[(1R,2S)-2-[4-(2-oxo-1,2-dihydropyridin-1-yl)benzamido]cyclopentyl]thiophene-2-carboxamide

• ChemBase编号: 5801
• 分子式: C22H20ClN3O3S
• 平均质量: 441.9305
• 单一同位素质量: 441.0913902
• SMILES: C(=O)(c1ccc(s1)Cl)N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(cc1)n1ccccc1=O
• Canonical SMILES: Clc1ccc(s1)C(=O)N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(cc1)n1ccccc1=O
• InChI: InChI=1S/C22H20ClN3O3S/c23-19-12-11-18(30-19)22(29)25-17-5-3-4-16(17)24-21(28)14-7-9-15(10-8-14)26-13-2-1-6-20(26)27/h1-2,6-13,16-17H,3-5H2,(H,24,28)(H,25,29)/t16-,17+/m0/s1
• InChIKey: QCPYHSAHOYXXQK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(1R,2S)-2-[4-(2-oxo-1,2-dihydropyridin-1-yl)benzamido]cyclopentyl]thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(1R,2S)-2-[4-(2-oxopyridin-1-yl)benzamido]cyclopentyl]thiophene-2-carboxamide
• 别名: 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE

登记号

• PubChem SID: 99444645; 160969228
• PubChem CID: 9954980

理论计算性质

JChem

• Acid pKa: 13.700063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.501671
• LogD (pH = 7.4): 3.501672
• Log P: 3.5016723
• 摩尔折射率: 117.0958 cm^3
• 极化性: 43.917645 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.47
• LOG S: -5.66
• 溶解度: 9.69e-04 g/l

详细说明

DrugBank - DB08174

Drug information: experimental