1-[(1S,5R)-6-(4-methoxy-2,3-dimethylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 716401
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C18H26N2O4S/c1-12-13(2)18(8-7-17(12)24-4)25(22,23)20-10-15-5-6-16(20)11-19(9-15)14(3)21/h7-8,15-16H,5-6,9-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: YSNYUFRQWRTQJQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(4-methoxy-2,3-dimethylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(4-methoxy-2,3-dimethylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(4-methoxy-2,3-dimethylphenyl)sulfonyl]-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): 1.5399002
• LogD (pH = 7.4): 1.5399003
• Log P: 1.5399003
• 摩尔折射率: 96.6976 cm^3
• 极化性: 38.0106 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.52
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2