(1R,5R)-6-benzyl-3-[4-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 517068
• 分子式: C22H24F2N2O2
• 平均质量: 386.4349664
• 单一同位素质量: 386.18058446
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)F
• InChI: InChI=1S/C22H24F2N2O2/c23-22(24)28-20-10-7-18(8-11-20)21(27)26-14-17-6-9-19(15-26)25(13-17)12-16-4-2-1-3-5-16/h1-5,7-8,10-11,17,19,22H,6,9,12-15H2/t17-,19-/m1/s1
• InChIKey: UCWXSJNUZGCMHC-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-[4-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-[4-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[4-(difluoromethoxy)benzoyl]-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): 1.3703405
• LogD (pH = 7.4): 3.132688
• Log P: 4.182004
• 摩尔折射率: 103.886 cm^3
• 极化性: 39.479534 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: 3.33
• LOG S: -4.86
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5