N-[(3S,4R)-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 473593
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(Cc2n(ccn2)Cc2ccccc2)C1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H28N4O2S/c1-3-7-17-13-22(14-18(17)21-26(2,24)25)15-19-20-10-11-23(19)12-16-8-5-4-6-9-16/h4-6,8-11,17-18,21H,3,7,12-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: ONTWCPXOEURUOJ-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(1-benzylimidazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.583133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5781204
• LogD (pH = 7.4): 1.5825496
• Log P: 1.6510526
• Molar Refractivity: 103.5714 cm^3
• Polarizability: 41.177017 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -3.16
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7