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

• ChemBase编号: 422959
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c2c(sc1)CCCC2)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H26N2O2S/c22-18-9-13(11-21(18)15-5-1-2-6-15)19(23)20-10-14-12-24-17-8-4-3-7-16(14)17/h12-13,15H,1-11H2,(H,20,23)
• InChIKey: IUWACFMZCWXLFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.620926
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8837626
• LogD (pH = 7.4): 2.8837628
• Log P: 2.8837628
• 摩尔折射率: 95.5113 cm^3
• 极化性: 36.682972 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.13
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4