5-fluoro-2-{6-oxa-9-azaspiro[4.5]decan-9-yl}pyrimidin-4-ol

• ChemBase编号: 622512
• 分子式: C12H16FN3O2
• 平均质量: 253.2727432
• 单一同位素质量: 253.12265499
• SMILES: n1c(N2CC3(OCC2)CCCC3)ncc(c1O)F
• Canonical SMILES: Fc1cnc(nc1O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C12H16FN3O2/c13-9-7-14-11(15-10(9)17)16-5-6-18-12(8-16)3-1-2-4-12/h7H,1-6,8H2,(H,14,15,17)
• InChIKey: PRDACYMZMZPLKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{6-oxa-9-azaspiro[4.5]decan-9-yl}pyrimidin-4-ol
• IUPAC传统名: 5-fluoro-2-{6-oxa-9-azaspiro[4.5]decan-9-yl}pyrimidin-4-ol
• 别名: 5-fluoro-2-(6-oxa-9-azaspiro[4.5]dec-9-yl)-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.312291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3301246
• LogD (pH = 7.4): 2.3300772
• Log P: 2.3301296
• 摩尔折射率: 64.985 cm^3
• 极化性: 24.031889 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.0
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1