N-{1,9-dioxaspiro[5.5]undecan-4-yl}quinoline-6-carboxamide

• ChemBase ID: 581939
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: C(=O)(c1cc2c(nccc2)cc1)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H22N2O3/c22-18(15-3-4-17-14(12-15)2-1-8-20-17)21-16-5-9-24-19(13-16)6-10-23-11-7-19/h1-4,8,12,16H,5-7,9-11,13H2,(H,21,22)
• InChIKey: YFCHIZJKUUPYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}quinoline-6-carboxamide
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}quinoline-6-carboxamide
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-ylquinoline-6-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.68
• Polar Surface Area: 60.45 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.183333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0379069
• LogD (pH = 7.4): 1.0511855
• Log P: 1.0513577
• Molar Refractivity: 90.795 cm^3
• Polarizability: 36.273235 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 2