(1R,5R)-3-methanesulfonyl-6-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 560539
• 分子式: C15H20F3N3O2S
• 平均质量: 363.3984096
• 单一同位素质量: 363.12283256
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cnc(C(F)(F)F)cc1)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N3O2S/c1-24(22,23)21-9-12-2-4-13(10-21)20(8-12)7-11-3-5-14(19-6-11)15(16,17)18/h3,5-6,12-13H,2,4,7-10H2,1H3/t12-,13-/m1/s1
• InChIKey: IOBMXGVNCKRMII-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49187323
• LogD (pH = 7.4): 0.92813015
• Log P: 1.0998079
• 摩尔折射率: 83.7892 cm^3
• 极化性: 32.575073 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.11
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3