(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 751150
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: S(=O)(=O)(N1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)C
• Canonical SMILES: CS(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H24N2O2S/c1-22(20,21)19-11-13-6-7-16(19)12-18(10-13)17-8-14-4-2-3-5-15(14)9-17/h2-5,13,16-17H,6-12H2,1H3/t13-,16+/m0/s1
• InChIKey: LRIFCFKDCUOLOZ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(methylsulfonyl)-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): -1.594054
• LogD (pH = 7.4): 0.10662715
• Log P: 1.4420983
• 摩尔折射率: 88.0792 cm^3
• 极化性: 35.07812 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: 2.79
• LOG S: -2.91
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1