(1R,5R)-6-(1H-imidazol-4-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 745724
• 分子式: C13H23N5O2S
• 平均质量: 313.41902
• 单一同位素质量: 313.157246
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nc[nH]c3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1c[nH]cn1)C
• InChI: InChI=1S/C13H23N5O2S/c1-16(2)21(19,20)18-7-11-3-4-13(9-18)17(6-11)8-12-5-14-10-15-12/h5,10-11,13H,3-4,6-9H2,1-2H3,(H,14,15)/t11-,13-/m1/s1
• InChIKey: WZJIIQMAFFQWDO-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1H-imidazol-4-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(1H-imidazol-4-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(1H-imidazol-4-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 12.908489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9678168
• LogD (pH = 7.4): -1.0547262
• Log P: -0.9919189
• 摩尔折射率: 81.3451 cm^3
• 极化性: 32.49597 Å^3
• 极化表面积: 72.54 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: 1
• Log P: -1.64
• LOG S: -0.39
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2