1-amino-N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide

• ChemBase编号: 836985
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(C1(N)CCCC1)NCC1CN(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C(C1(N)CCCC1)NCC1CCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H31N3O/c1-15-5-6-17(11-16(15)2)13-23-10-7-18(14-23)12-22-19(24)20(21)8-3-4-9-20/h5-6,11,18H,3-4,7-10,12-14,21H2,1-2H3,(H,22,24)
• InChIKey: DCZSVLPEUVSDEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide
• IUPAC传统名: 1-amino-N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide
• 别名: 1-amino-N-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.73194
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.403808
• LogD (pH = 7.4): -0.412696
• Log P: 2.6878178
• 摩尔折射率: 99.4396 cm^3
• 极化性: 38.772022 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.28
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5