3-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 486585
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1CCN(S(=O)(=O)C)CCC1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H25N3O4S/c1-18-15-7-4-3-6-13(15)12-14(16(18)21)17(22)19-8-5-9-20(11-10-19)25(2,23)24/h12H,3-11H2,1-2H3
• InChIKey: ZSCBWBDBSFEDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 1-methyl-3-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}-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): -0.9539987
• LogD (pH = 7.4): -0.95399785
• Log P: -0.9539978
• 摩尔折射率: 96.8435 cm^3
• 极化性: 37.168182 Å^3
• 极化表面积: 78.0 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: 0.28
• LOG S: -3.43
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 1