7-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 729688
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)c1cc3c(OCCC3)cc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H18N2O4/c20-14-9-17(16(22)18-14)5-6-19(10-17)15(21)12-3-4-13-11(8-12)2-1-7-23-13/h3-4,8H,1-2,5-7,9-10H2,(H,18,20,22)
• InChIKey: ZDZIBVHGHPBBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46781546
• LogD (pH = 7.4): 0.46699038
• Log P: 0.4678262
• Molar Refractivity: 82.4423 cm^3
• Polarizability: 31.33407 Å^3
• Polar Surface Area: 75.71 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: 0.87
• LOG S: -2.19
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 1