N-cyclopentyl-1-cyclopropyl-5-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 452384
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N1(C(=O)CC(C(=O)N(Cc2cscc2)C2CCCC2)C1)C1CC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C18H24N2O2S/c21-17-9-14(11-19(17)16-5-6-16)18(22)20(15-3-1-2-4-15)10-13-7-8-23-12-13/h7-8,12,14-16H,1-6,9-11H2
• InChIKey: ABPVRGHMESMEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-cyclopropyl-5-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-cyclopropyl-5-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-cyclopentyl-1-cyclopropyl-5-oxo-N-(3-thienylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9883093
• LogD (pH = 7.4): 1.9883097
• Log P: 1.9883097
• 摩尔折射率: 90.1989 cm^3
• 极化性: 35.00733 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5