N-(2,4-dimethylphenyl)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanamide

• ChemBase ID: 343604
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: N1(C(=O)CC(=O)Nc2c(cc(cc2)C)C)C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C15H20N2O3/c1-10-3-4-13(11(2)7-10)16-14(19)8-15(20)17-6-5-12(18)9-17/h3-4,7,12,18H,5-6,8-9H2,1-2H3,(H,16,19)/t12-/m1/s1
• InChIKey: ISFHIBXMUPIZAB-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanamide
• Synonyms: N-(2,4-dimethylphenyl)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.163635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0285368
• LogD (pH = 7.4): 1.0285361
• Log P: 1.0285368
• Molar Refractivity: 77.822 cm^3
• Polarizability: 29.061665 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.46
• LOG S: -1.61
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3