N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 397668
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CC2CCCCC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C22H27N3O3/c1-14-7-8-19-17(9-14)18(11-20(26)24-19)22(28)23-16-10-21(27)25(13-16)12-15-5-3-2-4-6-15/h7-9,11,15-16H,2-6,10,12-13H2,1H3,(H,23,28)(H,24,26)
• InChIKey: DNDKHPRCBWNKBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.620157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3763149
• LogD (pH = 7.4): 2.376315
• Log P: 2.3763154
• Molar Refractivity: 108.8843 cm^3
• Polarizability: 40.974087 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.99
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 4