4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}pyrimidine-5-carboxylic acid

• ChemBase编号: 512405
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: c1(c(C(=O)O)cncn1)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1ncncc1C(=O)O
• InChI: InChI=1S/C14H19N3O4/c18-11-2-1-7-21-14(11)3-5-17(6-4-14)12-10(13(19)20)8-15-9-16-12/h8-9,11,18H,1-7H2,(H,19,20)
• InChIKey: DOWVYOCBACQUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}pyrimidine-5-carboxylic acid
• 别名: 4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4676728
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3367895
• LogD (pH = 7.4): -2.8527172
• Log P: -1.0252063
• 摩尔折射率: 76.5892 cm^3
• 极化性: 28.543106 Å^3
• 极化表面积: 95.78 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: 6
• 质子供体: 2
• Log P: 0.09
• LOG S: -1.42
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 2