(1R,5R)-3-methanesulfonyl-6-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 493966
• 分子式: C17H23N3O3S2
• 平均质量: 381.51282
• 单一同位素质量: 381.11808361
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nc(oc3C)c3sccc3)C[C@H](C1)CC2)C
• Canonical SMILES: Cc1oc(nc1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1cccs1
• InChI: InChI=1S/C17H23N3O3S2/c1-12-15(18-17(23-12)16-4-3-7-24-16)11-19-8-13-5-6-14(19)10-20(9-13)25(2,21)22/h3-4,7,13-14H,5-6,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: SLSILJNLDBCDIP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.043186713
• LogD (pH = 7.4): 1.0161731
• Log P: 1.0786244
• 摩尔折射率: 107.6728 cm^3
• 极化性: 39.016705 Å^3
• 极化表面积: 66.65 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: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.86
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3