({[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}sulfamoyl)dimethylamine

• ChemBase编号: 634626
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc3c([nH]2)cccc3)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCC1CCN(C1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C15H23N5O2S/c1-19(2)23(21,22)16-9-12-7-8-20(10-12)11-15-17-13-5-3-4-6-14(13)18-15/h3-6,12,16H,7-11H2,1-2H3,(H,17,18)
• InChIKey: BCFWQCPKNCZCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}sulfamoyl)dimethylamine
• IUPAC传统名: ({[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}sulfamoyl)dimethylamine
• 别名: N'-{[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.168255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.476055
• LogD (pH = 7.4): -0.25129956
• Log P: -0.15198304
• 摩尔折射率: 89.9511 cm^3
• 极化性: 37.006058 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.21
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4