(1R,5R)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 746610
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc4nn[nH]c4cc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C16H22N6O3S/c1-20(2)26(24,25)21-8-11-3-5-13(10-21)22(9-11)16(23)12-4-6-14-15(7-12)18-19-17-14/h4,6-7,11,13H,3,5,8-10H2,1-2H3,(H,17,18,19)/t11-,13+/m0/s1
• InChIKey: UWNIZKBKNSXPFD-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.204901
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2711263
• LogD (pH = 7.4): -0.33185288
• Log P: -0.2702888
• 摩尔折射率: 97.2417 cm^3
• 极化性: 38.601723 Å^3
• 极化表面积: 102.5 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: 5
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.35
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 1