8-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 624788
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)N1CCC2(CC1)CCCO2)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-11-9-13(17(18,19)20)24-14(22-11)12(10-21-24)15(25)23-6-4-16(5-7-23)3-2-8-26-16/h9-10H,2-8H2,1H3
• InChIKey: DPIMAGUECDTHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-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): 1.170934
• LogD (pH = 7.4): 1.1709371
• Log P: 1.1709371
• 摩尔折射率: 98.9942 cm^3
• 极化性: 32.233025 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.7
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2