(1S,5R)-6-(2-methoxyethyl)-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 714058
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cnc(C(F)(F)F)cc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O2/c1-25-7-6-23-14-4-3-13(16(23)24)10-22(11-14)9-12-2-5-15(21-8-12)17(18,19)20/h2,5,8,13-14H,3-4,6-7,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: FQWFKVMJRXKAQJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.69399756
• LogD (pH = 7.4): 1.0551528
• Log P: 1.6713632
• 摩尔折射率: 86.6337 cm^3
• 极化性: 32.79453 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.71
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6