3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 445061
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(CCC(=O)N1CC(CN(CC1)C)O)c1ccccc1
• Canonical SMILES: OC1CN(C)CCN(C1)C(=O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H22N2O4S/c1-16-8-9-17(12-13(18)11-16)15(19)7-10-22(20,21)14-5-3-2-4-6-14/h2-6,13,18H,7-12H2,1H3
• InChIKey: PRRFIPHCKUEPPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 3-(benzenesulfonyl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)propan-1-one
• 别名: 1-methyl-4-[3-(phenylsulfonyl)propanoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.497832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2617826
• LogD (pH = 7.4): -0.49019092
• Log P: -0.46206623
• 摩尔折射率: 84.3908 cm^3
• 极化性: 33.698895 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.76
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4