N-[(2-chloropyridin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 819509
• 分子式: C16H23ClN4O2
• 平均质量: 338.83242
• 单一同位素质量: 338.15095368
• SMILES: C1(C(=O)N(Cc2c(nccc2)Cl)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1cccnc1Cl)C)C
• InChI: InChI=1S/C16H23ClN4O2/c1-19(2)7-8-21-11-13(9-14(21)22)16(23)20(3)10-12-5-4-6-18-15(12)17/h4-6,13H,7-11H2,1-3H3
• InChIKey: VWPJDDCRZVHMCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.841891
• LogD (pH = 7.4): -1.0865664
• Log P: 0.012795324
• 摩尔折射率: 91.197 cm^3
• 极化性: 34.866024 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.63
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6