8-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 757193
• 分子式: C16H22F3N3O
• 平均质量: 329.3605896
• 单一同位素质量: 329.171497
• SMILES: n1c(nc(cc1N1CCC2(OCCC2)CC1)C(C)C)C(F)(F)F
• Canonical SMILES: CC(c1cc(nc(n1)C(F)(F)F)N1CCC2(CC1)CCCO2)C
• InChI: InChI=1S/C16H22F3N3O/c1-11(2)12-10-13(21-14(20-12)16(17,18)19)22-7-5-15(6-8-22)4-3-9-23-15/h10-11H,3-9H2,1-2H3
• InChIKey: PARYBHMKDSPKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[6-isopropyl-2-(trifluoromethyl)-4-pyrimidinyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9289296
• LogD (pH = 7.4): 3.929029
• Log P: 3.9290302
• 摩尔折射率: 82.798 cm^3
• 极化性: 30.225336 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.49
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3