5-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 688256
• 分子式: C13H19N3O4S
• 平均质量: 313.37266
• 单一同位素质量: 313.1096271
• SMILES: c1(C(=O)N2CCN(S(=O)(=O)C)CCC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H19N3O4S/c1-14-10-11(4-5-12(14)17)13(18)15-6-3-7-16(9-8-15)21(2,19)20/h4-5,10H,3,6-9H2,1-2H3
• InChIKey: GJTRWPRMMCIJLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1-methylpyridin-2-one
• 别名: 1-methyl-5-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0549877
• LogD (pH = 7.4): -2.0549862
• Log P: -2.0549862
• 摩尔折射率: 79.3445 cm^3
• 极化性: 30.566252 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: -1.34
• LOG S: -1.65
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 1