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

• ChemBase编号: 761784
• 分子式: C15H19F3N2O2S
• 平均质量: 348.3837696
• 单一同位素质量: 348.11193352
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2S/c1-19-8-11-5-6-13(19)10-20(9-11)23(21,22)14-4-2-3-12(7-14)15(16,17)18/h2-4,7,11,13H,5-6,8-10H2,1H3/t11-,13-/m1/s1
• InChIKey: PSQZUNWOGRDGJY-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-[3-(trifluoromethyl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-[3-(trifluoromethyl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-methyl-3-{[3-(trifluoromethyl)phenyl]sulfonyl}-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): 0.3506098
• LogD (pH = 7.4): 1.9793018
• Log P: 2.321683
• 摩尔折射率: 81.8545 cm^3
• 极化性: 31.54674 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.43
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2