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

• ChemBase编号: 682339
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: N1(C(=O)CCC1CCNCc1ncccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C(CCNCc2ccccn2)CCC1=O
• InChI: InChI=1S/C19H22ClN3O/c20-16-5-3-4-15(12-16)14-23-18(7-8-19(23)24)9-11-21-13-17-6-1-2-10-22-17/h1-6,10,12,18,21H,7-9,11,13-14H2
• InChIKey: XDMMJIURDUXQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-5-{2-[(pyridin-2-ylmethyl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-5-{2-[(pyridin-2-ylmethyl)amino]ethyl}pyrrolidin-2-one
• 别名: 1-(3-chlorobenzyl)-5-{2-[(2-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): -0.47755075
• LogD (pH = 7.4): 1.2002362
• Log P: 2.3161805
• 摩尔折射率: 95.7655 cm^3
• 极化性: 37.617153 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: 2.29
• LOG S: -2.96
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7