1-[(4-methylphenyl)methyl]-5-{2-[(pyridin-4-ylmethyl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 359016
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)CCC1CCNCc1ccncc1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1C(CCNCc2ccncc2)CCC1=O
• InChI: InChI=1S/C20H25N3O/c1-16-2-4-18(5-3-16)15-23-19(6-7-20(23)24)10-13-22-14-17-8-11-21-12-9-17/h2-5,8-9,11-12,19,22H,6-7,10,13-15H2,1H3
• InChIKey: RERSXSREJBGZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-5-{2-[(pyridin-4-ylmethyl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-5-{2-[(pyridin-4-ylmethyl)amino]ethyl}pyrrolidin-2-one
• 别名: 1-(4-methylbenzyl)-5-{2-[(4-pyridinylmethyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0045764
• LogD (pH = 7.4): 0.20394057
• Log P: 2.1440854
• 摩尔折射率: 96.5241 cm^3
• 极化性: 37.53613 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.57
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7