N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

• ChemBase编号: 341366
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cc2[nH]c3c(c2cc1)CCCC3
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c1c2CCCC1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H25N3O3S/c23-19(20-9-12-26(24,25)22-10-3-4-11-22)14-7-8-16-15-5-1-2-6-17(15)21-18(16)13-14/h7-8,13,21H,1-6,9-12H2,(H,20,23)
• InChIKey: RTFOKFCFZRMOSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide
• IUPAC传统名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
• 别名: N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.937261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6612363
• LogD (pH = 7.4): 1.6612364
• Log P: 1.6612364
• 摩尔折射率: 102.1894 cm^3
• 极化性: 40.476116 Å^3
• 极化表面积: 82.27 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: 2
• Log P: 2.83
• LOG S: -4.35
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4