N,N-dimethyl-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidin-3-amine

• ChemBase编号: 625670
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)c2c(c(NCc3cnccc3)ccc2)C)CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cccc(c1C)NCc1cccnc1)C
• InChI: InChI=1S/C20H26N4O/c1-15-18(20(25)24-11-9-17(14-24)23(2)3)7-4-8-19(15)22-13-16-6-5-10-21-12-16/h4-8,10,12,17,22H,9,11,13-14H2,1-3H3
• InChIKey: OCTVIGDGGYPJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4393842
• LogD (pH = 7.4): 0.30417347
• Log P: 1.7310848
• 摩尔折射率: 103.2062 cm^3
• 极化性: 38.44908 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.63
• LOG S: -1.76
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5