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

• ChemBase编号: 521608
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N)CCCC(=O)NCc1cc2c3c([nH]c2cc1)CCCCCC3
• Canonical SMILES: O=C(NCc1ccc2c(c1)c1CCCCCCc1[nH]2)CCCS(=O)(=O)N
• InChI: InChI=1S/C19H27N3O3S/c20-26(24,25)11-5-8-19(23)21-13-14-9-10-18-16(12-14)15-6-3-1-2-4-7-17(15)22-18/h9-10,12,22H,1-8,11,13H2,(H,21,23)(H2,20,24,25)
• InChIKey: MUYGOBKKRNJUDR-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}-4-sulfamoylbutanamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-4-sulfamoylbutanamide
• 别名: 4-(aminosulfonyl)-N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 11.700907
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9660504
• LogD (pH = 7.4): 1.9660314
• Log P: 1.9660507
• 摩尔折射率: 102.8634 cm^3
• 极化性: 41.410778 Å^3
• 极化表面积: 105.05 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: 3
• 质子供体: 3
• Log P: 2.5
• LOG S: -4.09
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 6