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

• ChemBase编号: 624244
• 分子式: C16H22F2N2O
• 平均质量: 296.3554864
• 单一同位素质量: 296.17001977
• SMILES: N1(Cc2c(OC(F)F)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C16H22F2N2O/c1-19-8-12-6-7-14(11-19)20(9-12)10-13-4-2-3-5-15(13)21-16(17)18/h2-5,12,14,16H,6-11H2,1H3/t12-,14+/m0/s1
• InChIKey: JDSWPPRVMAXXAK-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[2-(difluoromethoxy)phenyl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[2-(difluoromethoxy)phenyl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(difluoromethoxy)benzyl]-3-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): -0.79654014
• LogD (pH = 7.4): 0.91310596
• Log P: 3.1009352
• 摩尔折射率: 78.9443 cm^3
• 极化性: 30.41676 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.21
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4