(1R,5R)-6-methyl-3-[(3-methylthiophen-2-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 619573
• 分子式: C13H20N2O2S2
• 平均质量: 300.4401
• 单一同位素质量: 300.09661989
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1c(ccs1)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C13H20N2O2S2/c1-10-5-6-18-13(10)19(16,17)15-8-11-3-4-12(9-15)14(2)7-11/h5-6,11-12H,3-4,7-9H2,1-2H3/t11-,12-/m1/s1
• InChIKey: ZMSZIUAOCWXSNR-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-[(3-methylthiophen-2-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-(3-methylthiophen-2-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-methyl-3-[(3-methyl-2-thienyl)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): 0.23451959
• LogD (pH = 7.4): 1.7040937
• Log P: 1.9036938
• 摩尔折射率: 77.1877 cm^3
• 极化性: 30.874464 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: 2.32
• LOG S: -2.36
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1