N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase ID: 513511
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CCC1)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C19H24N6O3/c1-13-21-16(24-23-13)11-14-3-5-15(6-4-14)22-17(26)25-9-2-7-19(8-10-25)12-20-18(27)28-19/h3-6H,2,7-12H2,1H3,(H,20,27)(H,22,26)(H,21,23,24)
• InChIKey: NCYZKKKKPHUSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC Traditional name: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• Synonyms: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.231672
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.24234203
• LogD (pH = 7.4): 0.24513917
• Log P: 0.24523236
• Molar Refractivity: 105.1798 cm^3
• Polarizability: 38.798843 Å^3
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.39
• LOG S: -2.34
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 3