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

• ChemBase编号: 473732
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: FC(n1ccc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)F
• InChI: InChI=1S/C21H26F2N4O/c22-21(23)27-12-10-19(24-27)20(28)26-14-17-8-9-18(26)15-25(13-17)11-4-7-16-5-2-1-3-6-16/h1-3,5-6,10,12,17-18,21H,4,7-9,11,13-15H2/t17-,18+/m0/s1
• InChIKey: BLNICOLNRCGIHT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-(3-phenylpropyl)-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): 0.7222071
• LogD (pH = 7.4): 2.3467379
• Log P: 3.8866155
• 摩尔折射率: 115.3102 cm^3
• 极化性: 39.25428 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6