2-(4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}pyrimidin-5-yl)acetic acid

• ChemBase编号: 506279
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(c(CC(=O)O)cncn1)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC(=O)Cc1cncnc1N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C15H21N3O4/c19-12-2-1-7-22-15(12)3-5-18(6-4-15)14-11(8-13(20)21)9-16-10-17-14/h9-10,12,19H,1-8H2,(H,20,21)
• InChIKey: KDEJFYGEOYZWLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}pyrimidin-5-yl)acetic acid
• IUPAC传统名: (4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}pyrimidin-5-yl)acetic acid
• 别名: [4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)pyrimidin-5-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.423311
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8290998
• LogD (pH = 7.4): -3.2289581
• Log P: -1.3612303
• 摩尔折射率: 80.6406 cm^3
• 极化性: 30.386665 Å^3
• 极化表面积: 95.78 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: 6
• 质子供体: 2
• Log P: -0.65
• LOG S: -0.49
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 3