(1R,5R)-6-(2-methoxyethyl)-3-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 678964
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c1-25-9-8-22-10-13-2-7-16(22)12-23(11-13)17(24)14-3-5-15(6-4-14)18(19,20)21/h3-6,13,16H,2,7-12H2,1H3/t13-,16-/m1/s1
• InChIKey: GYVVVCSGPAWGMK-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[4-(trifluoromethyl)benzoyl]-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): -0.14422694
• LogD (pH = 7.4): 1.6296666
• Log P: 2.519317
• 摩尔折射率: 89.8185 cm^3
• 极化性: 33.421135 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5