6-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-N-[4-(1H-pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 538612
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: C12(C(C1)C(=O)Nc1ccc(n3nccc3)cc1)CCN(C(=O)C1C3(OC(=O)C1)CCCCC3)CC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCC2(CC1)CC2C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C27H32N4O4/c32-23-17-21(27(35-23)9-2-1-3-10-27)25(34)30-15-11-26(12-16-30)18-22(26)24(33)29-19-5-7-20(8-6-19)31-14-4-13-28-31/h4-8,13-14,21-22H,1-3,9-12,15-18H2,(H,29,33)
• InChIKey: ZQPPOMKWKIZMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-N-[4-(1H-pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-N-[4-(pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.608166
• LogD (pH = 7.4): 2.6082227
• Log P: 2.6082234
• Molar Refractivity: 131.1558 cm^3
• Polarizability: 50.82008 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.18
• LOG S: -5.77
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4