2-methanesulfonamido-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide

• ChemBase编号: 456932
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(NC(C(=O)NCc1cc2c3c([nH]c2cc1)CCCC3)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C17H23N3O3S/c1-11(20-24(2,22)23)17(21)18-10-12-7-8-16-14(9-12)13-5-3-4-6-15(13)19-16/h7-9,11,19-20H,3-6,10H2,1-2H3,(H,18,21)
• InChIKey: UHCZBQDLHCTDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide
• IUPAC传统名: 2-methanesulfonamido-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)propanamide
• 别名: 2-[(methylsulfonyl)amino]-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.318196
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1914847
• LogD (pH = 7.4): 1.1910263
• Log P: 1.1914905
• 摩尔折射率: 93.4738 cm^3
• 极化性: 37.730053 Å^3
• 极化表面积: 91.06 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: 3
• 质子供体: 3
• Log P: 1.77
• LOG S: -3.26
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4