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

• ChemBase编号: 541093
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CC1NC(=O)CC1)CCCCCC2
• Canonical SMILES: O=C(CC1CCC(=O)N1)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C21H27N3O2/c25-20-10-8-15(23-20)12-21(26)22-13-14-7-9-19-17(11-14)16-5-3-1-2-4-6-18(16)24-19/h7,9,11,15,24H,1-6,8,10,12-13H2,(H,22,26)(H,23,25)
• InChIKey: XNSPFIROXDIPGF-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-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-2-(5-oxo-2-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.301712
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.5406075
• LogD (pH = 7.4): 2.5406075
• Log P: 2.5406077
• 摩尔折射率: 101.8458 cm^3
• 极化性: 40.270496 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 3.06
• LOG S: -3.48
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4