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

• ChemBase编号: 547930
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H]3N(C[C@@H](C2)CC3)C)cc1)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H]1CN(C2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H24N2O2S/c1-17-9-14-3-6-15(17)12-18(11-14)10-13-4-7-16(8-5-13)21(2,19)20/h4-5,7-8,14-15H,3,6,9-12H2,1-2H3/t14-,15-/m0/s1
• InChIKey: AJUYBBYXBZTFPT-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[(4-methanesulfonylphenyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-3-[(4-methanesulfonylphenyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5S*)-6-methyl-3-[4-(methylsulfonyl)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2394966
• LogD (pH = 7.4): 0.52033097
• Log P: 1.1721568
• 摩尔折射率: 86.4758 cm^3
• 极化性: 34.469036 Å^3
• 极化表面积: 40.62 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: 0.37
• LOG S: -0.76
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3