(1R,5R)-3-methanesulfonyl-6-(4-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 860420
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3nc(c[nH]3)C)C[C@H](C1)CC2)C
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C13H20N4O3S/c1-9-5-14-12(15-9)13(18)17-7-10-3-4-11(17)8-16(6-10)21(2,19)20/h5,10-11H,3-4,6-8H2,1-2H3,(H,14,15)/t10-,11+/m0/s1
• InChIKey: LGQZXJYRCUIRGC-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-(4-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-(4-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(4-methyl-1H-imidazol-2-yl)carbonyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.234848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2009686
• LogD (pH = 7.4): -1.1992615
• Log P: -1.1991779
• 摩尔折射率: 77.697 cm^3
• 极化性: 30.44902 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.58
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1