2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 592439
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1nc2CCCc2cc1C(=O)O
• InChI: InChI=1S/C18H24N2O4/c21-15-5-2-10-24-18(15)6-8-20(9-7-18)16-13(17(22)23)11-12-3-1-4-14(12)19-16/h11,15,21H,1-10H2,(H,22,23)
• InChIKey: QRSFMMSLDSEGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6690135
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.47840184
• LogD (pH = 7.4): -0.81544083
• Log P: -0.47303528
• 摩尔折射率: 90.2254 cm^3
• 极化性: 34.01735 Å^3
• 极化表面积: 82.89 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: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.69
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 2