(1R,5R)-3-cyclobutanecarbonyl-6-{[4-(difluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 846529
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)F
• InChI: InChI=1S/C20H26F2N2O2/c21-20(22)26-18-8-5-14(6-9-18)10-23-11-15-4-7-17(23)13-24(12-15)19(25)16-2-1-3-16/h5-6,8-9,15-17,20H,1-4,7,10-13H2/t15-,17-/m1/s1
• InChIKey: NBOFMQHEGMGLGL-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-{[4-(difluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-{[4-(difluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-[4-(difluoromethoxy)benzyl]-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): 1.062325
• LogD (pH = 7.4): 2.8289213
• Log P: 3.5521946
• 摩尔折射率: 95.2157 cm^3
• 极化性: 36.7688 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.36
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5