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

• ChemBase编号: 433113
• 分子式: C20H24F2N2O3
• 平均质量: 378.4129664
• 单一同位素质量: 378.17549908
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)F
• InChI: InChI=1S/C20H24F2N2O3/c21-20(22)27-17-6-2-5-15(9-17)19(26)24-11-13-7-8-16(24)12-23(10-13)18(25)14-3-1-4-14/h2,5-6,9,13-14,16,20H,1,3-4,7-8,10-12H2/t13-,16+/m0/s1
• InChIKey: JWRCEFMAHLNNFB-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.21
• LOG S: -3.85
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 95.5448 cm^3
• 极化性: 36.32509 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9087887
• LogD (pH = 7.4): 2.90879
• Log P: 2.90879