(1S,5R)-6-methyl-3-[4-(trifluoromethyl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 646043
• 分子式: C15H17F3N2O3S
• 平均质量: 362.3672896
• 单一同位素质量: 362.09119807
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O3S/c1-19-12-5-2-10(14(19)21)8-20(9-12)24(22,23)13-6-3-11(4-7-13)15(16,17)18/h3-4,6-7,10,12H,2,5,8-9H2,1H3/t10-,12+/m0/s1
• InChIKey: DHCCGQTUONKVNI-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[4-(trifluoromethyl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[4-(trifluoromethyl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-{[4-(trifluoromethyl)phenyl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6621468
• LogD (pH = 7.4): 1.6621469
• Log P: 1.6621469
• 摩尔折射率: 81.5277 cm^3
• 极化性: 31.362627 Å^3
• 极化表面积: 57.69 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: 2.3
• LOG S: -3.81
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2