1-methyl-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 853215
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C1c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: O=C(C1CC(=O)N(c2c1cccc2)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H23N3O4S/c1-19-15-7-3-2-6-13(15)14(12-16(19)21)17(22)18-8-11-25(23,24)20-9-4-5-10-20/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,18,22)
• InChIKey: KBGZDMVCDRIHQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-3,4-dihydroquinoline-4-carboxamide
• 别名: 1-methyl-2-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.116672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68127275
• LogD (pH = 7.4): -0.68127275
• Log P: -0.68127275
• 摩尔折射率: 93.8167 cm^3
• 极化性: 36.902447 Å^3
• 极化表面积: 86.79 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: 1
• Log P: 0.44
• LOG S: -2.24
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4