N-[(6-chloropyridin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 455014
• 分子式: C16H23ClN4O2
• 平均质量: 338.83242
• 单一同位素质量: 338.15095368
• SMILES: C1(C(=O)N(Cc2cnc(Cl)cc2)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1ccc(nc1)Cl)C)C
• InChI: InChI=1S/C16H23ClN4O2/c1-19(2)6-7-21-11-13(8-15(21)22)16(23)20(3)10-12-4-5-14(17)18-9-12/h4-5,9,13H,6-8,10-11H2,1-3H3
• InChIKey: AIQZWOPULTWKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(6-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): -2.841889
• LogD (pH = 7.4): -1.0865663
• Log P: 0.012795324
• 摩尔折射率: 91.197 cm^3
• 极化性: 34.861744 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