4-{[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-propylpyrrolidin-1-yl]methyl}benzonitrile

• ChemBase ID: 621329
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1ccc(C#N)cc1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N(C)C)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C17H26N4O2S/c1-4-5-16-12-21(11-15-8-6-14(10-18)7-9-15)13-17(16)19-24(22,23)20(2)3/h6-9,16-17,19H,4-5,11-13H2,1-3H3/t16-,17-/m0/s1
• InChIKey: YWGAAMALTVBGCI-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-propylpyrrolidin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 4-{[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-propylpyrrolidin-1-yl]methyl}benzonitrile
• Synonyms: N'-[(3R*,4S*)-1-(4-cyanobenzyl)-4-propyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.816156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5265293
• LogD (pH = 7.4): 1.1592932
• Log P: 1.5956008
• Molar Refractivity: 96.07 cm^3
• Polarizability: 38.205406 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -2.3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 5