5-chloro-4,6-dimethyl-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 440464
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H24ClN3O2/c1-13-17(20(26)23-14(2)18(13)21)19(25)22-9-11-24-10-8-16(12-24)15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: GVZRATNYNJATPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-4,6-dimethyl-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 5-chloro-4,6-dimethyl-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.7053795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0279119
• LogD (pH = 7.4): 0.70937777
• Log P: 1.6915134
• 摩尔折射率: 105.7825 cm^3
• 极化性: 39.870983 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.47
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5