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

• ChemBase编号: 475004
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: N1(C(=O)CC(C(=O)N(Cc2c(nccc2)Cl)C)C1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1Cl)C)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H22ClN3O2/c1-20(10-12-5-4-8-19-16(12)18)17(23)13-9-15(22)21(11-13)14-6-2-3-7-14/h4-5,8,13-14H,2-3,6-7,9-11H2,1H3
• InChIKey: XXFUTXVIQMSODN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3488417
• LogD (pH = 7.4): 1.3488525
• Log P: 1.3488526
• 摩尔折射率: 89.5911 cm^3
• 极化性: 34.452423 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.44
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4