3-methyl-2-oxo-N-(1-phenyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase ID: 337114
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(NC(=O)N2CCC3(OC(=O)N(C3)C)CCC2)n(ncc1)c1ccccc1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C19H23N5O3/c1-22-14-19(27-18(22)26)9-5-12-23(13-10-19)17(25)21-16-8-11-20-24(16)15-6-3-2-4-7-15/h2-4,6-8,11H,5,9-10,12-14H2,1H3,(H,21,25)
• InChIKey: KWXYNMZNBQXFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-oxo-N-(1-phenyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC Traditional name: 3-methyl-2-oxo-N-(2-phenylpyrazol-3-yl)-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• Synonyms: 3-methyl-2-oxo-N-(1-phenyl-1H-pyrazol-5-yl)-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.931034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6424413
• LogD (pH = 7.4): 1.6424688
• Log P: 1.6424704
• Molar Refractivity: 100.9172 cm^3
• Polarizability: 38.618748 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.45
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2