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

• ChemBase编号: 390625
• 分子式: C16H21F3N2
• 平均质量: 298.3465496
• 单一同位素质量: 298.16568334
• SMILES: N1(Cc2c(C(F)(F)F)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H21F3N2/c1-20-8-12-6-7-14(11-20)21(9-12)10-13-4-2-3-5-15(13)16(17,18)19/h2-5,12,14H,6-11H2,1H3/t12-,14+/m0/s1
• InChIKey: CYAQBZBZZHNPTA-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5376375
• LogD (pH = 7.4): 1.0290692
• Log P: 3.2096968
• 摩尔折射率: 78.4459 cm^3
• 极化性: 29.457115 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.64
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3