4-[2-(methylsulfanyl)ethyl]-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase编号: 847816
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(c(cc2NC(=O)CC(c2c1)CCSC)N1CCCC1)C(=O)N
• Canonical SMILES: CSCCC1CC(=O)Nc2c1cc(C(=O)N)c(c2)N1CCCC1
• InChI: InChI=1S/C17H23N3O2S/c1-23-7-4-11-8-16(21)19-14-10-15(20-5-2-3-6-20)13(17(18)22)9-12(11)14/h9-11H,2-8H2,1H3,(H2,18,22)(H,19,21)
• InChIKey: OYHXAMSMRFXXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylsulfanyl)ethyl]-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC传统名: 4-[2-(methylsulfanyl)ethyl]-2-oxo-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
• 别名: 4-[2-(methylthio)ethyl]-2-oxo-7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.232474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8142881
• LogD (pH = 7.4): 1.8143864
• Log P: 1.8143883
• 摩尔折射率: 96.9918 cm^3
• 极化性: 35.52062 Å^3
• 极化表面积: 75.43 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: 2
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.02
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5