7-(7-methyl-4-oxo-4H-chromene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 642329
• Molecular Formular: C18H16N2O5
• Molecular Mass: 340.33004
• Monoisotopic Mass: 340.10592162
• SMILES: c1(C(=O)N2CC3(C(=O)NC(=O)C3)CC2)cc(=O)c2c(o1)cc(cc2)C
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1cc(=O)c2c(o1)cc(cc2)C
• InChI: InChI=1S/C18H16N2O5/c1-10-2-3-11-12(21)7-14(25-13(11)6-10)16(23)20-5-4-18(9-20)8-15(22)19-17(18)24/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,22,24)
• InChIKey: LHVZXNOQBDOFKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(7-methyl-4-oxo-4H-chromene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(7-methyl-4-oxochromene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(7-methyl-4-oxo-4H-chromen-2-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32072935
• LogD (pH = 7.4): 0.31990415
• Log P: 0.32074
• Molar Refractivity: 88.3889 cm^3
• Polarizability: 33.22699 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.06
• LOG S: -3.08
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 1