4-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 372064
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: S1(=O)(=O)CCN(Cc2c(=O)[nH]c3c(c2)cc2c(c3)CCC2)CC1
• Canonical SMILES: O=c1[nH]c2cc3CCCc3cc2cc1CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H20N2O3S/c20-17-15(11-19-4-6-23(21,22)7-5-19)9-14-8-12-2-1-3-13(12)10-16(14)18-17/h8-10H,1-7,11H2,(H,18,20)
• InChIKey: HBUFAAQEDCVARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-({2-oxo-1H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 3-[(1,1-dioxidothiomorpholin-4-yl)methyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• Acid pKa: 13.8255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0872822
• LogD (pH = 7.4): 1.0886924
• Log P: 1.0887105
• 摩尔折射率: 91.6208 cm^3
• 极化性: 34.98033 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.96
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 2