(1R,5R)-3-cyclobutanecarbonyl-6-{[2-(difluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 608559
• 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(Cc3c(OC(F)F)cccc3)C[C@H](C1)CC2
• Canonical SMILES: FC(Oc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)F
• InChI: InChI=1S/C20H26F2N2O2/c21-20(22)26-18-7-2-1-4-16(18)12-23-10-14-8-9-17(23)13-24(11-14)19(25)15-5-3-6-15/h1-2,4,7,14-15,17,20H,3,5-6,8-13H2/t14-,17-/m1/s1
• InChIKey: YQXODFZMMRGMSD-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-{[2-(difluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-{[2-(difluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-[2-(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): 1.8006065
• LogD (pH = 7.4): 3.3191454
• Log P: 3.5521946
• 摩尔折射率: 95.2157 cm^3
• 极化性: 36.769028 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