1-cyclopropyl-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 767563
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c2c(sc1)CCCC2)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C17H22N2O2S/c20-16-7-11(9-19(16)13-5-6-13)17(21)18-8-12-10-22-15-4-2-1-3-14(12)15/h10-11,13H,1-9H2,(H,18,21)
• InChIKey: HIQLJTGNHJABKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.97

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.534383
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9946253
• LogD (pH = 7.4): 1.9946254
• Log P: 1.9946254
• 摩尔折射率: 86.3093 cm^3
• 极化性: 33.01209 Å^3
• 极化表面积: 49.41 Å^2