1-[(4-methylphenyl)methyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 317674
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)CCC1CCNCc1cnccc1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1C(CCNCc2cccnc2)CCC1=O
• InChI: InChI=1S/C20H25N3O/c1-16-4-6-17(7-5-16)15-23-19(8-9-20(23)24)10-12-22-14-18-3-2-11-21-13-18/h2-7,11,13,19,22H,8-10,12,14-15H2,1H3
• InChIKey: YCGKZWSCNCNPRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one
• 别名: 1-(4-methylbenzyl)-5-{2-[(3-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): -0.98446274
• LogD (pH = 7.4): 0.29660556
• Log P: 2.1440854
• 摩尔折射率: 96.5241 cm^3
• 极化性: 37.53639 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