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

• ChemBase编号: 641308
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: C(c1cnc(N2CCC3(CC2)OCCCC3O)cc1)(F)(F)F
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c16-15(17,18)11-3-4-13(19-10-11)20-7-5-14(6-8-20)12(21)2-1-9-22-14/h3-4,10,12,21H,1-2,5-9H2
• InChIKey: UNIRFJROLVGXDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-(trifluoromethyl)pyridin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[5-(trifluoromethyl)pyridin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[5-(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): 1.8035856
• LogD (pH = 7.4): 1.9932398
• Log P: 1.9963406
• 摩尔折射率: 76.4855 cm^3
• 极化性: 28.179628 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: 2.55
• LOG S: -3.69
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2