3-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

• ChemBase ID: 840462
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)CC(=O)Nc2c(C)cccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)CC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C17H24N2O4/c1-11(2)23-15-10-19(9-14(15)20)17(22)8-16(21)18-13-7-5-4-6-12(13)3/h4-7,11,14-15,20H,8-10H2,1-3H3,(H,18,21)/t14-,15-/m0/s1
• InChIKey: BHJVBWUCJBIAOD-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
• Synonyms: 3-[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.03666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2413301
• LogD (pH = 7.4): 1.2413292
• Log P: 1.2413301
• Molar Refractivity: 87.7965 cm^3
• Polarizability: 33.525246 Å^3
• Polar Surface Area: 78.87 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: 1.44
• LOG S: -2.76
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5