N-(2H-1,3-benzodioxol-5-yl)-6-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 408259
• Molecular Formular: C28H30N4O4
• Molecular Mass: 486.5622
• Monoisotopic Mass: 486.22670546
• SMILES: C12(C(C1)C(=O)Nc1cc3c(OCO3)cc1)CCN(C(=O)c1ccc(Cn3nc(cc3C)C)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)Cn1nc(cc1C)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30N4O4/c1-18-13-19(2)32(30-18)16-20-3-5-21(6-4-20)27(34)31-11-9-28(10-12-31)15-23(28)26(33)29-22-7-8-24-25(14-22)36-17-35-24/h3-8,13-14,23H,9-12,15-17H2,1-2H3,(H,29,33)
• InChIKey: KZHXSBCENWPEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-6-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-6-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-6-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.031412
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0057213
• LogD (pH = 7.4): 3.008454
• Log P: 3.0084891
• Molar Refractivity: 147.8346 cm^3
• Polarizability: 51.3909 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.77
• LOG S: -6.99
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5