1-[2-(3-chlorophenyl)ethyl]-4-[(pyridin-4-ylmethyl)amino]pyrrolidin-2-one

• ChemBase编号: 581909
• 分子式: C18H20ClN3O
• 平均质量: 329.8239
• 单一同位素质量: 329.12948996
• SMILES: N1(C(=O)CC(C1)NCc1ccncc1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NCc1ccncc1
• InChI: InChI=1S/C18H20ClN3O/c19-16-3-1-2-14(10-16)6-9-22-13-17(11-18(22)23)21-12-15-4-7-20-8-5-15/h1-5,7-8,10,17,21H,6,9,11-13H2
• InChIKey: OIBBFECEAKNHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-4-[(pyridin-4-ylmethyl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-4-[(pyridin-4-ylmethyl)amino]pyrrolidin-2-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-4-[(4-pyridinylmethyl)amino]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48824456
• LogD (pH = 7.4): 1.2305368
• Log P: 2.174749
• 摩尔折射率: 91.4223 cm^3
• 极化性: 35.776455 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -2.78
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6