{[(3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase ID: 593245
• Molecular Formular: C13H25N5O2S
• Molecular Mass: 315.4349
• Monoisotopic Mass: 315.17289607
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1nc[nH]c1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1c[nH]cn1)C
• InChI: InChI=1S/C13H25N5O2S/c1-10(2)12-7-18(6-11-5-14-9-15-11)8-13(12)16-21(19,20)17(3)4/h5,9-10,12-13,16H,6-8H2,1-4H3,(H,14,15)/t12-,13+/m0/s1
• InChIKey: RWHALEWJGOSDBU-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC Traditional name: {[(3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• Synonyms: N'-[(3S*,4R*)-1-(1H-imidazol-4-ylmethyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.699857
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7298391
• LogD (pH = 7.4): -0.5777155
• Log P: -0.45504302
• Molar Refractivity: 82.7286 cm^3
• Polarizability: 33.214737 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: -0.48
• LOG S: -1.39
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4