N-({8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide

• ChemBase ID: 363709
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CCC2(OC(CNC(=O)c3occc3)CC2)CC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCC2(O1)CCN(CC2)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C24H27N3O4/c28-22-18(14-17-4-1-2-5-20(17)26-22)16-27-11-9-24(10-12-27)8-7-19(31-24)15-25-23(29)21-6-3-13-30-21/h1-6,13-14,19H,7-12,15-16H2,(H,25,29)(H,26,28)
• InChIKey: ZLOIREJYOHGBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({8-[(2-oxo-1H-quinolin-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• Synonyms: N-({8-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.420876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0228403
• LogD (pH = 7.4): 0.7480925
• Log P: 1.7074715
• Molar Refractivity: 119.1691 cm^3
• Polarizability: 44.640556 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -4.96
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 5