7-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 577541
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)CCn1c(=O)cccc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C15H17N3O4/c19-11-9-15(14(22)16-11)5-8-18(10-15)13(21)4-7-17-6-2-1-3-12(17)20/h1-3,6H,4-5,7-10H2,(H,16,19,22)
• InChIKey: AGAYJZIFFJUYJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[3-(2-oxopyridin-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[3-(2-oxopyridin-1(2H)-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.534265
• LogD (pH = 7.4): -1.5350902
• Log P: -1.5342544
• Molar Refractivity: 78.4803 cm^3
• Polarizability: 29.487759 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.19
• LOG S: -1.19
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 3