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

• ChemBase编号: 426604
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(NCC1CN(Cc2cc(c(cc2)C)C)CC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)NCC1CCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H27N3O/c1-15-6-7-17(10-16(15)2)13-24-9-8-18(14-24)12-23-21(25)19-4-3-5-20(22)11-19/h3-7,10-11,18H,8-9,12-14,22H2,1-2H3,(H,23,25)
• InChIKey: CJDLUUOUGZXQSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.145439
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2055009
• LogD (pH = 7.4): 1.3291568
• Log P: 3.054347
• 摩尔折射率: 104.9978 cm^3
• 极化性: 39.284855 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: 2
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.94
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5