9-[6-(trifluoromethyl)pyridin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 398596
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: n1c(N2CCC3(CC2)OCCCC3O)cccc1C(F)(F)F
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c16-15(17,18)11-3-1-5-13(19-11)20-8-6-14(7-9-20)12(21)4-2-10-22-14/h1,3,5,12,21H,2,4,6-10H2
• InChIKey: VZZHLHYEZPDHOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-(trifluoromethyl)pyridin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[6-(trifluoromethyl)pyridin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[6-(trifluoromethyl)-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3813684
• LogD (pH = 7.4): 2.3821805
• Log P: 2.382191
• 摩尔折射率: 76.1135 cm^3
• 极化性: 28.182774 Å^3
• 极化表面积: 45.59 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.74
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2