7-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 756297
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCN2CC3(CCOC3)CCC2=O)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O2/c1-11-8-12(16(17,18)19)21-13(20-11)3-6-22-9-15(4-2-14(22)23)5-7-24-10-15/h8H,2-7,9-10H2,1H3
• InChIKey: BHIRLUMBYQFTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

Provided by Chembridge

• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.44

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6757545
• LogD (pH = 7.4): 1.6757725
• Log P: 1.6757727
• 摩尔折射率: 81.0998 cm^3
• 极化性: 30.389526 Å^3
• 极化表面积: 55.32 Å^2