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

• ChemBase编号: 412359
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c1-13-3-5-15(19(20,21)22)9-17(13)18(25)24-11-14-4-6-16(12-24)23(10-14)7-8-26-2/h3,5,9,14,16H,4,6-8,10-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: JPXGOWXANKAXJS-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[2-methyl-5-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-[2-methyl-5-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[2-methyl-5-(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): 0.3812752
• LogD (pH = 7.4): 2.1553423
• Log P: 3.0327384
• 摩尔折射率: 94.8597 cm^3
• 极化性: 35.170586 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: 2.4
• LOG S: -3.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5