3-{[1-(1-phenylcyclopentanecarbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 601166
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: C(=O)(N1CC(Cc2cc(C(=O)N)ccc2)CC1)C1(c2ccccc2)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)c1ccccc1)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C24H28N2O2/c25-22(27)20-8-6-7-18(16-20)15-19-11-14-26(17-19)23(28)24(12-4-5-13-24)21-9-2-1-3-10-21/h1-3,6-10,16,19H,4-5,11-15,17H2,(H2,25,27)
• InChIKey: IJOZEHGTIOFDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-phenylcyclopentanecarbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(1-phenylcyclopentanecarbonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[(1-phenylcyclopentyl)carbonyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9755979
• LogD (pH = 7.4): 3.9755988
• Log P: 3.9755988
• 摩尔折射率: 111.2435 cm^3
• 极化性: 42.762672 Å^3
• 极化表面积: 63.4 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: 1
• Log P: 3.83
• LOG S: -5.22
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5