(1R,2R,6S,7S)-4-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 587395
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2/c1-8-4-14(17(18,19)20)24-15(22-8)9(5-21-24)16(25)23-6-10-11(7-23)13-3-2-12(10)26-13/h4-5,10-13H,2-3,6-7H2,1H3/t10-,11+,12+,13-
• InChIKey: IJERGPUHWWVPCC-FNFFVJSTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-{[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9127162
• LogD (pH = 7.4): 0.9127193
• Log P: 0.91271937
• 摩尔折射率: 96.6034 cm^3
• 极化性: 31.54054 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: -1.26
• LOG S: -2.1
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2