N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-2-(3-oxopiperazin-1-yl)acetamide

• ChemBase编号: 626657
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CN1CC(=O)NCC1)CCCCCC2
• Canonical SMILES: O=C(CN1CCNC(=O)C1)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C21H28N4O2/c26-20-13-25(10-9-22-20)14-21(27)23-12-15-7-8-19-17(11-15)16-5-3-1-2-4-6-18(16)24-19/h7-8,11,24H,1-6,9-10,12-14H2,(H,22,26)(H,23,27)
• InChIKey: QCYBIBGNLFYXOL-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-(3-oxopiperazin-1-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-2-(3-oxopiperazin-1-yl)acetamide
• 别名: N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-2-(3-oxopiperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.157913
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6607306
• LogD (pH = 7.4): 1.7357527
• Log P: 1.7367984
• 摩尔折射率: 106.0409 cm^3
• 极化性: 41.79589 Å^3
• 极化表面积: 77.23 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: 2.32
• LOG S: -3.87
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4