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

• ChemBase ID: 375042
• Molecular Formular: C13H22N4O3S
• Molecular Mass: 314.40378
• Monoisotopic Mass: 314.14126158
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)Cn2cncc2)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cn1cncc1)S(=O)(=O)C
• InChI: InChI=1S/C13H22N4O3S/c1-3-4-11-7-17(21(2,19)20)8-12(11)15-13(18)9-16-6-5-14-10-16/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,15,18)/t11-,12-/m0/s1
• InChIKey: PKKUPBWSXBKMDK-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.817387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4934093
• LogD (pH = 7.4): -1.028975
• Log P: -0.96959096
• Molar Refractivity: 78.7893 cm^3
• Polarizability: 31.426092 Å^3
• Polar Surface Area: 84.3 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: 0.22
• LOG S: -2.99
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5