2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 446390
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CC2(COCC2)CCC1
• Canonical SMILES: OC(=O)c1cc2CCCc2nc1N1CCCC2(C1)COCC2
• InChI: InChI=1S/C17H22N2O3/c20-16(21)13-9-12-3-1-4-14(12)18-15(13)19-7-2-5-17(10-19)6-8-22-11-17/h9H,1-8,10-11H2,(H,20,21)
• InChIKey: AACMKWQUKMBEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-(2-oxa-7-azaspiro[4.5]dec-7-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6672976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3435812
• LogD (pH = 7.4): 0.00440956
• Log P: 0.34898892
• 摩尔折射率: 84.1628 cm^3
• 极化性: 31.531004 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.97
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2