N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 526155
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-24-17-10-19-15(9-16(17)22)18(23)20-14-7-8-21(12-14)11-13-5-3-2-4-6-13/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,19,22)(H,20,23)/t14-/m0/s1
• InChIKey: NNQQWQSUCYXSPM-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• Synonyms: N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.290165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1292763
• LogD (pH = 7.4): 0.50831395
• Log P: 0.73175675
• Molar Refractivity: 93.5575 cm^3
• Polarizability: 35.12401 Å^3
• Polar Surface Area: 70.67 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: -0.48
• LOG S: -2.49
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5