2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 438615
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C21H23N5O2/c22-18(27)14-12-13-4-3-7-15(13)23-19(14)26-10-8-21(9-11-26)20(28)24-16-5-1-2-6-17(16)25-21/h1-2,5-6,12,25H,3-4,7-11H2,(H2,22,27)(H,24,28)
• InChIKey: ZPPSFNLNPFYJNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.939652
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0270292
• LogD (pH = 7.4): 1.6229391
• Log P: 1.6401637
• 摩尔折射率: 110.2375 cm^3
• 极化性: 39.585056 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.78
• LOG S: -3.47
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 2