N-[(3S,4R)-1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 741962
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)c(=O)[nH]c(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C20H23N3O3/c1-12-4-7-15(8-5-12)17-10-23(11-18(17)22-14(3)24)20(26)16-9-6-13(2)21-19(16)25/h4-9,17-18H,10-11H2,1-3H3,(H,21,25)(H,22,24)/t17-,18+/m0/s1
• InChIKey: UDHGJVAJHWBUHC-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[(6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.751401
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5431984
• LogD (pH = 7.4): 0.54302955
• Log P: 0.5432008
• Molar Refractivity: 101.0671 cm^3
• Polarizability: 37.72414 Å^3
• Polar Surface Area: 78.51 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: 0.66
• LOG S: -2.34
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 3