1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 464279
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: N1(C(=O)Cc2ccc(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)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c1-26-9-8-23-11-15-4-7-17(23)13-24(12-15)18(25)10-14-2-5-16(6-3-14)19(20,21)22/h2-3,5-6,15,17H,4,7-13H2,1H3/t15-,17-/m1/s1
• InChIKey: IODYURMJOHXLRY-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-{[4-(trifluoromethyl)phenyl]acetyl}-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): -0.3338775
• LogD (pH = 7.4): 1.4251543
• Log P: 2.4994824
• 摩尔折射率: 93.8699 cm^3
• 极化性: 35.444046 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.99
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6