6-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-2-carboxamide

• ChemBase编号: 741808
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C1(=O)N(CC(C1)NC(=O)c1nc(ccc1)C)CCCc1ccccc1
• Canonical SMILES: Cc1cccc(n1)C(=O)NC1CN(C(=O)C1)CCCc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-15-7-5-11-18(21-15)20(25)22-17-13-19(24)23(14-17)12-6-10-16-8-3-2-4-9-16/h2-5,7-9,11,17H,6,10,12-14H2,1H3,(H,22,25)
• InChIKey: UFQKIKKPGXBRRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• 别名: 6-methyl-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.762978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0483649
• LogD (pH = 7.4): 2.0484598
• Log P: 2.048461
• 摩尔折射率: 96.1651 cm^3
• 极化性: 36.997044 Å^3
• 极化表面积: 62.3 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: 3.68
• LOG S: -4.43
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6