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

• ChemBase编号: 609391
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1cc2c3c([nH]c2cc1)CCCCCC3)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C22H29N3O2/c1-15(25-12-6-9-21(25)26)22(27)23-14-16-10-11-20-18(13-16)17-7-4-2-3-5-8-19(17)24-20/h10-11,13,15,24H,2-9,12,14H2,1H3,(H,23,27)
• InChIKey: HFUGDVDFXFBFPY-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-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.560048
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.036268
• LogD (pH = 7.4): 3.036268
• Log P: 3.036268
• 摩尔折射率: 106.8668 cm^3
• 极化性: 42.114433 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.83
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4