N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}morpholine-4-sulfonamide

• ChemBase编号: 542151
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1CCOCC1)NCc1cc2c3c([nH]c2cc1)CCCCCC3
• Canonical SMILES: O=S(=O)(N1CCOCC1)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C19H27N3O3S/c23-26(24,22-9-11-25-12-10-22)20-14-15-7-8-19-17(13-15)16-5-3-1-2-4-6-18(16)21-19/h7-8,13,20-21H,1-6,9-12,14H2
• InChIKey: WZWFAHFFUPPXQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}morpholine-4-sulfonamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}morpholine-4-sulfonamide
• 别名: N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)morpholine-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.860554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3899424
• LogD (pH = 7.4): 2.389811
• Log P: 2.389944
• 摩尔折射率: 103.021 cm^3
• 极化性: 41.69185 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.15
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 2