(1R,5R)-3-[2-(difluoromethoxy)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 732825
• 分子式: C16H20F2N2O2
• 平均质量: 310.3390064
• 单一同位素质量: 310.14928433
• SMILES: N1(C(=O)c2c(OC(F)F)cccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C)F
• InChI: InChI=1S/C16H20F2N2O2/c1-19-8-11-6-7-12(19)10-20(9-11)15(21)13-4-2-3-5-14(13)22-16(17)18/h2-5,11-12,16H,6-10H2,1H3/t11-,12-/m1/s1
• InChIKey: MMKMTCBGWOTVGV-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[2-(difluoromethoxy)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[2-(difluoromethoxy)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[2-(difluoromethoxy)benzoyl]-6-methyl-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): -0.20427607
• LogD (pH = 7.4): 1.5696491
• Log P: 2.457531
• 摩尔折射率: 79.2734 cm^3
• 极化性: 29.966541 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3