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

• ChemBase编号: 739099
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nc(no3)c3c(C)cccc3)C[C@H](C1)CC2)C
• Canonical SMILES: Cc1ccccc1c1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-13-5-3-4-6-16(13)18-19-17(25-20-18)12-21-9-14-7-8-15(21)11-22(10-14)26(2,23)24/h3-6,14-15H,7-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: IHYYRVUGBGNZQG-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1341988
• LogD (pH = 7.4): 2.042649
• Log P: 2.0839317
• 摩尔折射率: 110.7398 cm^3
• 极化性: 39.449905 Å^3
• 极化表面积: 79.54 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: 6
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.81
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3