2,5-dioxo-6-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 585217
• 分子式: C15H16N4O4S
• 平均质量: 348.37694
• 单一同位素质量: 348.08922601
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCS(=O)(=O)N1CCCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H16N4O4S/c16-10-11-9-12-13(17-14(11)20)3-6-18(15(12)21)7-8-24(22,23)19-4-1-2-5-19/h3,6,9H,1-2,4-5,7-8H2,(H,17,20)
• InChIKey: ITBIAHHSMXNUDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.84055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6809473
• LogD (pH = 7.4): -1.694449
• Log P: -1.6807717
• 摩尔折射率: 88.2194 cm^3
• 极化性: 33.15485 Å^3
• 极化表面积: 110.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.21
• 极化表面积: 116.03 Å^2
• 可自由旋转的化学键: 3