2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 380903
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCCS(=O)(=O)N1CCCC1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H23N3O4S/c20-15(17-7-10-24(22,23)19-8-3-4-9-19)13-11-12-5-1-2-6-14(12)18-16(13)21/h11H,1-10H2,(H,17,20)(H,18,21)
• InChIKey: RYSNYNDVJIMZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: 2-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.964397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73179954
• LogD (pH = 7.4): -0.73190296
• Log P: -0.73179805
• 摩尔折射率: 91.8185 cm^3
• 极化性: 35.338055 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.27
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 4