N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 680791
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1cc2c3c([nH]c2cc1)CCCCCC3
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C20H24N4O3/c25-18(12-24-19(26)11-22-20(24)27)21-10-13-7-8-17-15(9-13)14-5-3-1-2-4-6-16(14)23-17/h7-9,23H,1-6,10-12H2,(H,21,25)(H,22,27)
• InChIKey: KWECIWCABXIMTC-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}-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.160711
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5968926
• LogD (pH = 7.4): 1.5968852
• Log P: 1.5968927
• 摩尔折射率: 101.1611 cm^3
• 极化性: 39.636242 Å^3
• 极化表面积: 94.3 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: 3
• Log P: 2.21
• LOG S: -3.77
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4