3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 451440
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCCS(=O)(=O)N(C)C)CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H29N3O3S/c1-18(2)24(22,23)12-6-9-19-10-11-20(15-17(21)14-19)13-16-7-4-3-5-8-16/h3-5,7-8,17,21H,6,9-15H2,1-2H3
• InChIKey: RYCUPZKIAUXORG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.515656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0854912
• LogD (pH = 7.4): -1.391957
• Log P: 0.084153846
• 摩尔折射率: 97.4938 cm^3
• 极化性: 38.83913 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.65
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6