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

• ChemBase编号: 484638
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: FC(n1ccc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)F
• InChI: InChI=1S/C19H22F2N4O/c20-19(21)25-9-8-17(22-25)18(26)24-12-15-6-7-16(13-24)23(11-15)10-14-4-2-1-3-5-14/h1-5,8-9,15-16,19H,6-7,10-13H2/t15-,16-/m1/s1
• InChIKey: KBECAPCBRYDREM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-[1-(difluoromethyl)pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-{[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): 0.49665287
• LogD (pH = 7.4): 2.2706575
• Log P: 3.1533856
• 摩尔折射率: 105.9542 cm^3
• 极化性: 35.663845 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4