methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 325287
• Molecular Formular: C21H25N5O5
• Molecular Mass: 427.4537
• Monoisotopic Mass: 427.18556893
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)Cc1nc(n[nH]1)c1ccccc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)Cc1[nH]nc(n1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C21H25N5O5/c1-30-20(29)15-12-18(28)26(31-2)21(15)8-10-25(11-9-21)17(27)13-16-22-19(24-23-16)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,22,23,24)
• InChIKey: QQHKLXLYVQKKKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 1-methoxy-2-oxo-8-[2-(5-phenyl-2H-1,2,4-triazol-3-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-methoxy-2-oxo-8-[(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.377473
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7260702
• LogD (pH = 7.4): 0.6844355
• Log P: 0.7266408
• Molar Refractivity: 121.4434 cm^3
• Polarizability: 42.96102 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.98
• LOG S: -3.15
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 6