N-(2H-1,3-benzodioxol-5-yl)-6,8-dioxo-2,7-diazaspiro[4.4]nonane-2-carboxamide

• ChemBase ID: 445883
• Molecular Formular: C15H15N3O5
• Molecular Mass: 317.2967
• Monoisotopic Mass: 317.1011706
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)Nc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H15N3O5/c19-12-6-15(13(20)17-12)3-4-18(7-15)14(21)16-9-1-2-10-11(5-9)23-8-22-10/h1-2,5H,3-4,6-8H2,(H,16,21)(H,17,19,20)
• InChIKey: VMBYMQRCNWDYCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-6,8-dioxo-2,7-diazaspiro[4.4]nonane-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-6,8-dioxo-2,7-diazaspiro[4.4]nonane-2-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-6,8-dioxo-2,7-diazaspiro[4.4]nonane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110067
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18221225
• LogD (pH = 7.4): -0.18303789
• Log P: -0.1822017
• Molar Refractivity: 78.2967 cm^3
• Polarizability: 29.833574 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.3
• LOG S: -1.96
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 1