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

• ChemBase编号: 388572
• 分子式: C20H25F3N2O
• 平均质量: 366.4205096
• 单一同位素质量: 366.19189809
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H25F3N2O/c21-20(22,23)18-7-2-1-6-17(18)19(26)25-12-15-8-9-16(13-25)24(11-15)10-14-4-3-5-14/h1-2,6-7,14-16H,3-5,8-13H2/t15-,16-/m1/s1
• InChIKey: FQQOCRVXOIAANE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-[2-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-[2-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[2-(trifluoromethyl)benzoyl]-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): 0.51128715
• LogD (pH = 7.4): 2.013644
• Log P: 3.7914383
• 摩尔折射率: 95.318 cm^3
• 极化性: 35.613037 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.93
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4