1-cyclopentyl-4-{[(1H-indol-5-ylmethyl)(methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 511725
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(C(=O)CC(C1)CN(Cc1cc2c([nH]cc2)cc1)C)C1CCCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cc[nH]2)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H27N3O/c1-22(12-15-6-7-19-17(10-15)8-9-21-19)13-16-11-20(24)23(14-16)18-4-2-3-5-18/h6-10,16,18,21H,2-5,11-14H2,1H3
• InChIKey: AACAPERMIQVGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[(1H-indol-5-ylmethyl)(methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[(1H-indol-5-ylmethyl)(methyl)amino]methyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[(1H-indol-5-ylmethyl)(methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 16.40848
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.86219954
• LogD (pH = 7.4): 0.48471975
• Log P: 2.5006013
• 摩尔折射率: 97.2952 cm^3
• 极化性: 38.94297 Å^3
• 极化表面积: 39.34 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: 2.8
• LOG S: -3.96
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5