(1S,5R)-6-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 625105
• 分子式: C17H18F3N5O2
• 平均质量: 381.3523296
• 单一同位素质量: 381.1412595
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)C(F)(F)F)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C17H18F3N5O2/c1-9-5-13(17(18,19)20)25-14(21-9)6-12(22-25)16(27)24-7-10-3-4-11(8-24)23(2)15(10)26/h5-6,10-11H,3-4,7-8H2,1-2H3/t10-,11+/m0/s1
• InChIKey: OXYJEEQNENWNGD-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-{[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0237043
• LogD (pH = 7.4): 1.0237049
• Log P: 1.0237049
• 摩尔折射率: 100.2608 cm^3
• 极化性: 32.810318 Å^3
• 极化表面积: 70.81 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: -0.72
• LOG S: -2.67
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2