N2-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 580541
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)N)C(C(=O)NCc2cc3c4c([nH]c3cc2)CCCCCC4)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)N)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C21H28N4O2/c22-21(27)25-11-5-8-19(25)20(26)23-13-14-9-10-18-16(12-14)15-6-3-1-2-4-7-17(15)24-18/h9-10,12,19,24H,1-8,11,13H2,(H2,22,27)(H,23,26)
• InChIKey: YRVKKKFJOILNBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N2-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}pyrrolidine-1,2-dicarboxamide
• 别名: N~2~-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.346482
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.524709
• LogD (pH = 7.4): 2.524709
• Log P: 2.524709
• 摩尔折射率: 105.4406 cm^3
• 极化性: 41.401703 Å^3
• 极化表面积: 91.22 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: 2
• 质子供体: 3
• Log P: 1.81
• LOG S: -3.43
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3