8-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 487282
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CC1)c1cc2c(OCCC2)cc1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H20N2O4/c20-15(13-3-4-14-12(10-13)2-1-9-22-14)19-7-5-17(6-8-19)11-18-16(21)23-17/h3-4,10H,1-2,5-9,11H2,(H,18,21)
• InChIKey: KEEULDLHISOAPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.616486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9995832
• LogD (pH = 7.4): 0.9995811
• Log P: 0.9995834
• Molar Refractivity: 83.6734 cm^3
• Polarizability: 31.944086 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -1.88
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 1