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

• ChemBase编号: 658226
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)F
• InChI: InChI=1S/C21H23F2N3O2/c22-21(23)28-19-7-4-17(5-8-19)20(27)26-13-16-3-6-18(26)14-25(12-16)11-15-2-1-9-24-10-15/h1-2,4-5,7-10,16,18,21H,3,6,11-14H2/t16-,18+/m0/s1
• InChIKey: ILKFTZOMVMQGBA-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[4-(difluoromethoxy)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[4-(difluoromethoxy)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-(difluoromethoxy)benzoyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71820986
• LogD (pH = 7.4): 2.4415543
• Log P: 2.9643316
• 摩尔折射率: 101.7291 cm^3
• 极化性: 38.613888 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5