2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-6-phenylpyridine-3-carboxylic acid

• ChemBase编号: 650366
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H24N2O4/c24-18-7-4-14-27-21(18)10-12-23(13-11-21)19-16(20(25)26)8-9-17(22-19)15-5-2-1-3-6-15/h1-3,5-6,8-9,18,24H,4,7,10-14H2,(H,25,26)
• InChIKey: URASIHOXABBDAR-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}-6-phenylpyridine-3-carboxylic acid
• IUPAC传统名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-6-phenylpyridine-3-carboxylic acid
• 别名: 2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-6-phenylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.7293446
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.138531
• LogD (pH = 7.4): -0.15810409
• Log P: 1.2899537
• 摩尔折射率: 102.5322 cm^3
• 极化性: 40.271526 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.71
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3