1,6-dimethyl-4-oxo-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 565336
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)NCC1CN(CC1)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)NCC1CCN(C1)C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-13(2)23-8-7-15(11-23)10-21-20(25)17-12-22(4)18-6-5-14(3)9-16(18)19(17)24/h5-6,9,12-13,15H,7-8,10-11H2,1-4H3,(H,21,25)
• InChIKey: RGQQKSCFKAZQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-4-oxo-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[(1-isopropylpyrrolidin-3-yl)methyl]-1,6-dimethyl-4-oxoquinoline-3-carboxamide
• Synonyms: N-[(1-isopropylpyrrolidin-3-yl)methyl]-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.442463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0094684
• LogD (pH = 7.4): 0.61025345
• Log P: 2.1610382
• Molar Refractivity: 101.8246 cm^3
• Polarizability: 38.25371 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -3.1
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4