methyl 8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 572924
• Molecular Formular: C27H38N2O5
• Molecular Mass: 470.60102
• Monoisotopic Mass: 470.27807233
• SMILES: C12(C(CC(=O)N1OCCC(C)C)C(=O)OC)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)OCCC(C)C
• InChI: InChI=1S/C27H38N2O5/c1-20(2)11-17-34-29-24(30)18-23(25(31)33-5)27(29)13-15-28(16-14-27)19-22-8-6-21(7-9-22)10-12-26(3,4)32/h6-9,20,23,32H,11,13-19H2,1-5H3
• InChIKey: OBVFQZBVVYXFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 8-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715972
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35837102
• LogD (pH = 7.4): 2.132443
• Log P: 3.0093277
• Molar Refractivity: 129.2401 cm^3
• Polarizability: 51.251053 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.92
• LOG S: -5.98
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 10