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

• ChemBase编号: 783764
• 分子式: C15H20F3N3O2
• 平均质量: 331.3334096
• 单一同位素质量: 331.15076156
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N3O2/c1-22-12-3-2-10-23-14(12)5-8-21(9-6-14)13-19-7-4-11(20-13)15(16,17)18/h4,7,12H,2-3,5-6,8-10H2,1H3
• InChIKey: LTBVUOPCSABDSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.403305
• LogD (pH = 7.4): 2.4038017
• Log P: 2.4038079
• 摩尔折射率: 79.3184 cm^3
• 极化性: 29.251883 Å^3
• 极化表面积: 47.48 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.1
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3