(1R,6S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 539077
• 分子式: C17H20F3N5O
• 平均质量: 367.3688096
• 单一同位素质量: 367.16199495
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cnn2c1nc(C)cc2C(F)(F)F
• InChI: InChI=1S/C17H20F3N5O/c1-10-7-14(17(18,19)20)25-15(22-10)13(8-21-25)16(26)24-6-5-11-3-4-12(9-24)23(11)2/h7-8,11-12H,3-6,9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: VBKICTXWZPTQCF-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: 5-methyl-3-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6938004
• LogD (pH = 7.4): 0.01922369
• Log P: 1.3125957
• 摩尔折射率: 100.885 cm^3
• 极化性: 32.98968 Å^3
• 极化表面积: 53.74 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: -0.49
• LOG S: -2.77
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 1