N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methyl-2-oxopentanoyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 688722
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)C(=O)CC(C)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C19H26N2O4/c1-12(2)9-18(23)19(24)21-10-16(17(11-21)20-13(3)22)14-5-7-15(25-4)8-6-14/h5-8,12,16-17H,9-11H2,1-4H3,(H,20,22)/t16-,17+/m0/s1
• InChIKey: WPNVPCYSPOKVHZ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methyl-2-oxopentanoyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methyl-2-oxopentanoyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(4-methyl-2-oxopentanoyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5070505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5639279
• LogD (pH = 7.4): 1.563928
• Log P: 1.563928
• Molar Refractivity: 94.3166 cm^3
• Polarizability: 36.721714 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.6
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6