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

• ChemBase ID: 417067
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C17H17N3O4/c21-14-8-13(19-12-5-2-1-4-11(12)14)15(22)20-7-3-6-17(10-20)9-18-16(23)24-17/h1-2,4-5,8H,3,6-7,9-10H2,(H,18,23)(H,19,21)
• InChIKey: JQTSQQNPXZRRRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(4-oxo-1H-quinoline-2-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 2-[(2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)carbonyl]-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.28084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0762364
• LogD (pH = 7.4): 1.0260757
• Log P: 1.0769283
• Molar Refractivity: 88.0886 cm^3
• Polarizability: 32.52002 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.07
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 1