N-[(2-chloropyridin-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 739026
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: C1(C(=O)N(Cc2c(nccc2)Cl)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: CN(C(=O)C1CN(C(=O)C1)Cc1ccccn1)Cc1cccnc1Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-22(10-13-5-4-8-21-17(13)19)18(25)14-9-16(24)23(11-14)12-15-6-2-3-7-20-15/h2-8,14H,9-12H2,1H3
• InChIKey: NUYXGTGEZFMWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5647263
• LogD (pH = 7.4): 0.5821957
• Log P: 0.5824234
• 摩尔折射率: 95.1114 cm^3
• 极化性: 36.506557 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.36
• LOG S: -1.52
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5