(1S,5R)-3-benzoyl-6-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 781365
• 分子式: C19H20F2N4O2
• 平均质量: 374.3845064
• 单一同位素质量: 374.15543234
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)c1ccn(n1)C(F)F
• InChI: InChI=1S/C19H20F2N4O2/c20-19(21)25-9-8-16(22-25)18(27)24-11-13-6-7-15(24)12-23(10-13)17(26)14-4-2-1-3-5-14/h1-5,8-9,13,15,19H,6-7,10-12H2/t13-,15+/m0/s1
• InChIKey: DSOIQMMSFKGYRN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.509981
• LogD (pH = 7.4): 2.5099814
• Log P: 2.5099814
• 摩尔折射率: 106.2833 cm^3
• 极化性: 35.227463 Å^3
• 极化表面积: 58.44 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: -0.5
• LOG S: -2.81
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3