2,8-dimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]quinoline-4-carboxamide

• ChemBase ID: 740454
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N[C@@H]1[C@@H](N2CCN(CC2)C)COC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1NC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C21H28N4O2/c1-14-5-4-6-16-17(11-15(2)22-20(14)16)21(26)23-18-12-27-13-19(18)25-9-7-24(3)8-10-25/h4-6,11,18-19H,7-10,12-13H2,1-3H3,(H,23,26)/t18-,19-/m0/s1
• InChIKey: ANNNDBHFUBQHEA-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,8-dimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]quinoline-4-carboxamide
• Synonyms: 2,8-dimethyl-N-[(3R*,4R*)-4-(4-methyl-1-piperazinyl)tetrahydro-3-furanyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.302166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6762236
• LogD (pH = 7.4): 1.0614295
• Log P: 1.6168061
• Molar Refractivity: 106.0712 cm^3
• Polarizability: 42.176514 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -3.38
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3