N-(2H-1,3-benzodioxol-5-yl)-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 384485
• Molecular Formular: C25H24N4O4
• Molecular Mass: 444.48246
• Monoisotopic Mass: 444.17975527
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC2(C(C2)C(=O)Nc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1[nH]nc(c1)c1ccccc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H24N4O4/c30-23(26-17-6-7-21-22(12-17)33-15-32-21)18-14-25(18)8-10-29(11-9-25)24(31)20-13-19(27-28-20)16-4-2-1-3-5-16/h1-7,12-13,18H,8-11,14-15H2,(H,26,30)(H,27,28)
• InChIKey: QRUKCACXDZYCDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-6-(3-phenyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-6-(5-phenyl-2H-pyrazole-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-6-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.37704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7824101
• LogD (pH = 7.4): 2.7780423
• Log P: 2.7824855
• Molar Refractivity: 122.9065 cm^3
• Polarizability: 47.456272 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.43
• LOG S: -5.96
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 4