7-(7-chloro-4-hydroxyquinoline-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 853590
• Molecular Formular: C17H16ClN3O4
• Molecular Mass: 361.77964
• Monoisotopic Mass: 361.08293369
• SMILES: c1(C(=O)N2CC3(OC(=O)NC3)CCC2)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cnc2c(c1O)ccc(c2)Cl
• InChI: InChI=1S/C17H16ClN3O4/c18-10-2-3-11-13(6-10)19-7-12(14(11)22)15(23)21-5-1-4-17(9-21)8-20-16(24)25-17/h2-3,6-7H,1,4-5,8-9H2,(H,19,22)(H,20,24)
• InChIKey: ORCCCQRQNWHVBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(7-chloro-4-hydroxyquinoline-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(7-chloro-4-hydroxyquinoline-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(7-chloro-4-hydroxy-3-quinolinyl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.882235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2381394
• LogD (pH = 7.4): 2.2245576
• Log P: 2.2383344
• Molar Refractivity: 89.7858 cm^3
• Polarizability: 35.651333 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.99
• LOG S: -4.39
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 1