(1S,5R)-6-(2-methoxy-4-methylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 590027
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C16H24N2O3S/c1-12-4-7-16(15(8-12)21-3)22(19,20)18-10-13-5-6-14(18)11-17(2)9-13/h4,7-8,13-14H,5-6,9-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: PCKSOLRFMBLYFH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxy-4-methylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxy-4-methylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-methoxy-4-methylphenyl)sulfonyl]-3-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): -0.18374223
• LogD (pH = 7.4): 1.4501992
• Log P: 1.7995846
• 摩尔折射率: 87.3852 cm^3
• 极化性: 34.694866 Å^3
• 极化表面积: 49.85 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: 2.63
• LOG S: -2.8
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2