(1R,5R)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 529225
• 分子式: C16H23N5O2S2
• 平均质量: 381.51612
• 单一同位素质量: 381.129317
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cc4c(nsn4)cc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C16H23N5O2S2/c1-19(2)25(22,23)21-10-13-3-5-14(11-21)20(9-13)8-12-4-6-15-16(7-12)18-24-17-15/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: WTXUSFPSOCCMIY-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.23812656
• LogD (pH = 7.4): 1.0660312
• Log P: 1.1887082
• 摩尔折射率: 99.3949 cm^3
• 极化性: 40.123154 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.4
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2