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

• ChemBase ID: 634626
• Molecular Formular: C15H23N5O2S
• Molecular Mass: 337.44042
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}sulfamoyl)dimethylamine
• IUPAC Traditional name: ({[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}sulfamoyl)dimethylamine
• Synonyms: N'-{[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.168255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.476055
• LogD (pH = 7.4): -0.25129956
• Log P: -0.15198304
• Molar Refractivity: 89.9511 cm^3
• Polarizability: 37.006058 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.65
• LOG S: -1.21
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4