N-(2H-1,3-benzodioxol-5-yl)-6-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 376451
• Molecular Formular: C23H26N2O6
• Molecular Mass: 426.46234
• Monoisotopic Mass: 426.17908656
• SMILES: C12(C(C1)C(=O)Nc1cc3c(OCO3)cc1)CCN(C(=O)C1=CC(=O)CC(O1)(C)C)CC2
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCC2(CC1)CC2C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N2O6/c1-22(2)11-15(26)10-19(31-22)21(28)25-7-5-23(6-8-25)12-16(23)20(27)24-14-3-4-17-18(9-14)30-13-29-17/h3-4,9-10,16H,5-8,11-13H2,1-2H3,(H,24,27)
• InChIKey: RKUSVIJLUMREKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-6-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-6-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-6-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.41277
• Log P: 1.4127702
• Molar Refractivity: 113.3372 cm^3
• Polarizability: 43.071716 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.031393
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4127694

供应商提供(Chembridge)

• Log P: 1.7
• LOG S: -4.39
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1