6-methyl-5-{[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}quinoline

• ChemBase ID: 784391
• Molecular Formular: C18H22N2
• Molecular Mass: 266.38068
• Monoisotopic Mass: 266.17829871
• SMILES: N1(Cc2c3c(nccc3)ccc2C)C(C=CC1)C(C)C
• Canonical SMILES: CC(C1C=CCN1Cc1c(C)ccc2c1cccn2)C
• InChI: InChI=1S/C18H22N2/c1-13(2)18-7-5-11-20(18)12-16-14(3)8-9-17-15(16)6-4-10-19-17/h4-10,13,18H,11-12H2,1-3H3
• InChIKey: RKBZUUYQGFMMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-{[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}quinoline
• IUPAC Traditional name: 5-[(2-isopropyl-2,5-dihydropyrrol-1-yl)methyl]-6-methylquinoline
• Synonyms: 5-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-6-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8021945
• LogD (pH = 7.4): 1.8438935
• Log P: 4.2454796
• Molar Refractivity: 85.3272 cm^3
• Polarizability: 34.137005 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.75
• LOG S: -3.34
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3