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

• ChemBase编号: 361217
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: N1(Cc2c(OC(F)(F)F)cccc2)C[C@H]2N(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H]1CN(C2)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O/c1-20-8-12-6-7-14(20)11-21(9-12)10-13-4-2-3-5-15(13)22-16(17,18)19/h2-5,12,14H,6-11H2,1H3/t12-,14-/m0/s1
• InChIKey: FDIMXWAAYUIAMR-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-methyl-3-{[2-(trifluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-6-methyl-3-{[2-(trifluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5S*)-6-methyl-3-[2-(trifluoromethoxy)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 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): 0.032381926
• LogD (pH = 7.4): 1.7981404
• Log P: 3.76296
• 摩尔折射率: 75.5425 cm^3
• 极化性: 30.20112 Å^3
• 极化表面积: 15.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.08
• 极化表面积: 15.71 Å^2