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

• ChemBase ID: 753602
• Molecular Formular: C12H22N4O2S
• Molecular Mass: 286.39368
• Monoisotopic Mass: 286.14634696
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1ncc[nH]1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1[nH]ccn1
• InChI: InChI=1S/C12H22N4O2S/c1-3-4-10-7-16(9-12-13-5-6-14-12)8-11(10)15-19(2,17)18/h5-6,10-11,15H,3-4,7-9H2,1-2H3,(H,13,14)/t10-,11-/m1/s1
• InChIKey: UOIIWXMRMQCFQE-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.579013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2328446
• LogD (pH = 7.4): -0.352517
• Log P: -0.29709664
• Molar Refractivity: 74.0621 cm^3
• Polarizability: 29.851465 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -0.73
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5