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

• ChemBase编号: 440578
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: S(=O)(=O)(C1CC1)NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: O=S(=O)(C1CC1)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C16H20N2O2S/c19-21(20,12-6-7-12)17-10-11-5-8-16-14(9-11)13-3-1-2-4-15(13)18-16/h5,8-9,12,17-18H,1-4,6-7,10H2
• InChIKey: UAZGQQCBJNVKQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)cyclopropanesulfonamide
• IUPAC传统名: N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)cyclopropanesulfonamide
• 别名: N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)cyclopropanesulfonamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.244272
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4979517
• LogD (pH = 7.4): 2.4978974
• Log P: 2.4979525
• 摩尔折射率: 83.6352 cm^3
• 极化性: 33.94891 Å^3
• 极化表面积: 61.96 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.81
• 极化表面积: 61.96 Å^2