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

• ChemBase编号: 317729
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1cc(c(cc1)C)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C16H24N2O2S/c1-12-4-7-16(8-13(12)2)21(19,20)18-10-14-5-6-15(18)11-17(3)9-14/h4,7-8,14-15H,5-6,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: DAZZEGQVEIMSII-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3,4-dimethylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3,4-dimethylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,4-dimethylphenyl)sulfonyl]-3-methyl-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): 0.20492576
• LogD (pH = 7.4): 1.9330301
• Log P: 2.4706771
• 摩尔折射率: 85.9632 cm^3
• 极化性: 33.928448 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.16
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1