methyl 4-oxo-1-(propan-2-yl)-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 728149
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)c(=O)c(cn(c1)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cn(cc(c1=O)C(=O)N1CCCC1c1ccccn1)C(C)C
• InChI: InChI=1S/C20H23N3O4/c1-13(2)22-11-14(18(24)15(12-22)20(26)27-3)19(25)23-10-6-8-17(23)16-7-4-5-9-21-16/h4-5,7,9,11-13,17H,6,8,10H2,1-3H3
• InChIKey: GRCMWYPMWMBARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-1-(propan-2-yl)-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 1-isopropyl-4-oxo-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxylate
• 别名: methyl 1-isopropyl-4-oxo-5-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8160691
• LogD (pH = 7.4): 1.8301493
• Log P: 1.830332
• 摩尔折射率: 99.8316 cm^3
• 极化性: 38.32118 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: -0.47
• LOG S: -1.5
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 5