1-[(1S,5R)-6-(3-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 502158
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C16H22N2O3S/c1-12-4-3-5-16(8-12)22(20,21)18-10-14-6-7-15(18)11-17(9-14)13(2)19/h3-5,8,14-15H,6-7,9-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: YLMJTGNBGPJYQH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(3-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(3-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(3-methylphenyl)sulfonyl]-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): 1.18415
• LogD (pH = 7.4): 1.1841502
• Log P: 1.1841502
• 摩尔折射率: 85.1932 cm^3
• 极化性: 33.71088 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.36
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1