N-[(3S,4R)-1-(2-oxo-4-phenylbutanoyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 463118
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(C(=O)C(=O)CCc2ccccc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-3-7-16-12-21(13-17(16)20-14(2)22)19(24)18(23)11-10-15-8-5-4-6-9-15/h4-6,8-9,16-17H,3,7,10-13H2,1-2H3,(H,20,22)/t16-,17-/m1/s1
• InChIKey: GGCJBYXSKRDGAO-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.63654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3237174
• LogD (pH = 7.4): 2.3237176
• Log P: 2.3237176
• Molar Refractivity: 92.5068 cm^3
• Polarizability: 36.031418 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.2
• LOG S: -2.63
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7