2-(2,5-dimethylphenyl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 422126
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3c(ccc(c3)C)C)C[C@H](C1)CC2)C
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)C
• InChI: InChI=1S/C18H26N2O3S/c1-13-4-5-14(2)16(8-13)9-18(21)20-11-15-6-7-17(20)12-19(10-15)24(3,22)23/h4-5,8,15,17H,6-7,9-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: KRPWPRXWYHQERI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1R*,5R*)-6-[(2,5-dimethylphenyl)acetyl]-3-(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): 1.4173851
• LogD (pH = 7.4): 1.4173852
• Log P: 1.4173853
• 摩尔折射率: 94.8073 cm^3
• 极化性: 37.34372 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.94
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2