9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 461438
• 分子式: C14H18F3N3O2
• 平均质量: 317.3068296
• 单一同位素质量: 317.13511149
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N3O2/c15-14(16,17)10-3-6-18-12(19-10)20-7-4-13(5-8-20)11(21)2-1-9-22-13/h3,6,11,21H,1-2,4-5,7-9H2
• InChIKey: NHNNYOXLPZOVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[4-(trifluoromethyl)-2-pyrimidinyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7601786
• LogD (pH = 7.4): 1.7606751
• Log P: 1.7606815
• 摩尔折射率: 74.5672 cm^3
• 极化性: 27.381477 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.41
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2