N-methyl-2-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 729074
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]c1=O)C(C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-15(2)19-10-9-18(20(25)22-19)21(26)23(3)13-16-11-12-24(14-16)17-7-5-4-6-8-17/h4-10,15-16H,11-14H2,1-3H3,(H,22,25)
• InChIKey: GGPUSXSCAZGGMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-methyl-2-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-N-methyl-2-oxo-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.693787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1580813
• LogD (pH = 7.4): 2.3071249
• Log P: 2.3095975
• 摩尔折射率: 106.6177 cm^3
• 极化性: 39.56884 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.15
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5