2-[2-oxo-8-(quinoxaline-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

• ChemBase ID: 491475
• Molecular Formular: C18H18N4O5
• Molecular Mass: 370.35932
• Monoisotopic Mass: 370.1277197
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c3nccnc3ccc1)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C18H18N4O5/c23-14(24)10-22-11-18(27-17(22)26)4-8-21(9-5-18)16(25)12-2-1-3-13-15(12)20-7-6-19-13/h1-3,6-7H,4-5,8-11H2,(H,23,24)
• InChIKey: IFKYXMXDAWLWSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-8-(quinoxaline-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• IUPAC Traditional name: [2-oxo-8-(quinoxaline-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• Synonyms: [2-oxo-8-(quinoxalin-5-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]dec-3-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 36.503723 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.4492998
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3405306
• LogD (pH = 7.4): -3.6897578
• Log P: -0.2997105
• Molar Refractivity: 91.6733 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 1
• Log P: -1.2
• LOG S: -2.19