N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase ID: 503811
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1cc(=O)c2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)11-22-8-7-14(12-22)10-20-19(24)17-9-18(23)15-5-3-4-6-16(15)21-17/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: KQQVBXFDKNZNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC Traditional name: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-4-oxo-1H-quinoline-2-carboxamide
• Synonyms: N-[(1-isobutylpyrrolidin-3-yl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 3.16
• LOG S: -4.29
• Polar Surface Area: 65.2 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.302445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9649258
• LogD (pH = 7.4): 0.4847208
• Log P: 1.2771155
• Molar Refractivity: 98.3564 cm^3
• Polarizability: 36.490414 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5