4-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 567545
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H20N2O4S/c1-16-13-5-3-2-4-11(13)10-12(14(16)18)15(19)17-6-8-22(20,21)9-7-17/h10H,2-9H2,1H3
• InChIKey: BYTGCZIPPQMHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.92265403
• LogD (pH = 7.4): -0.9226535
• Log P: -0.9226535
• 摩尔折射率: 83.6576 cm^3
• 极化性: 32.35211 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.89
• LOG S: -2.12
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 1