6-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carboxylic acid

• ChemBase编号: 760186
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c12c([nH]c(=O)c(c2)C(=O)O)ccn(c1=O)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCn1ccc2c(c1=O)cc(c(=O)[nH]2)C(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-18-6-2-3-10(18)4-7-19-8-5-13-11(15(19)21)9-12(16(22)23)14(20)17-13/h5,8-10H,2-4,6-7H2,1H3,(H,17,20)(H,22,23)
• InChIKey: CRYMFSIPMGRFHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carboxylic acid
• IUPAC传统名: 6-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carboxylic acid
• 别名: 6-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4628232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3937154
• LogD (pH = 7.4): -3.401913
• Log P: -3.3917856
• 摩尔折射率: 85.7797 cm^3
• 极化性: 31.805462 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.17
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4