(1S,5R)-3-methyl-6-[4-(trifluoromethyl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 589002
• 分子式: C15H19F3N2O2S
• 平均质量: 348.3837696
• 单一同位素质量: 348.11193352
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2S/c1-19-8-11-2-5-13(10-19)20(9-11)23(21,22)14-6-3-12(4-7-14)15(16,17)18/h3-4,6-7,11,13H,2,5,8-10H2,1H3/t11-,13+/m0/s1
• InChIKey: MEHCSYVKBWKJQD-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[4-(trifluoromethyl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[4-(trifluoromethyl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-{[4-(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): 0.107594214
• LogD (pH = 7.4): 1.8223016
• Log P: 2.321683
• 摩尔折射率: 81.8545 cm^3
• 极化性: 31.546568 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: 3.23
• LOG S: -3.49
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2