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

• ChemBase ID: 700080
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(=O)cc(C(=O)N[C@@H]2CN(Cc3ccccc3)CC2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-2-22-11-8-16(12-18(22)23)19(24)20-17-9-10-21(14-17)13-15-6-4-3-5-7-15/h3-8,11-12,17H,2,9-10,13-14H2,1H3,(H,20,24)/t17-/m0/s1
• InChIKey: APPFFKVGLHQWHT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpyrrolidin-3-yl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-[(3S)-1-benzylpyrrolidin-3-yl]-1-ethyl-2-oxopyridine-4-carboxamide
• Synonyms: N-[(3S)-1-benzylpyrrolidin-3-yl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.533576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5624276
• LogD (pH = 7.4): 0.21014191
• Log P: 1.1404527
• Molar Refractivity: 95.607 cm^3
• Polarizability: 36.268997 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.81
• LOG S: -2.27
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5