N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase编号: 522864
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: S1(=O)(=O)CCC(C(=O)NCc2cc3c4c([nH]c3cc2)CCCCCC4)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C21H28N2O3S/c24-21(16-9-11-27(25,26)12-10-16)22-14-15-7-8-20-18(13-15)17-5-3-1-2-4-6-19(17)23-20/h7-8,13,16,23H,1-6,9-12,14H2,(H,22,24)
• InChIKey: NCPKUIURFYLLLI-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}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• 别名: N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 15.488797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.421971
• LogD (pH = 7.4): 2.421971
• Log P: 2.421971
• 摩尔折射率: 107.8826 cm^3
• 极化性: 43.22903 Å^3
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.35
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 3