5-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 544456
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: N1(C(=O)CC(C(=O)N2Cc3c(sc(c3)C(=O)NC)CC2)C1)C1CC1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C17H21N3O3S/c1-18-16(22)14-6-10-8-19(5-4-13(10)24-14)17(23)11-7-15(21)20(9-11)12-2-3-12/h6,11-12H,2-5,7-9H2,1H3,(H,18,22)
• InChIKey: AHLHHFXUCKTIMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)carbonyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.784576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.01269146
• LogD (pH = 7.4): 0.012691411
• Log P: 0.012691571
• 摩尔折射率: 90.749 cm^3
• 极化性: 34.250484 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.78
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3