methyl 1-(3-methylbutoxy)-2-oxo-8-(3-phenylbutyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 354431
• Molecular Formular: C25H38N2O4
• Molecular Mass: 430.58022
• Monoisotopic Mass: 430.28315771
• SMILES: C12(C(CC(=O)N1OCCC(C)C)C(=O)OC)CCN(CC2)CCC(c1ccccc1)C
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)CCC(c1ccccc1)C)OCCC(C)C
• InChI: InChI=1S/C25H38N2O4/c1-19(2)11-17-31-27-23(28)18-22(24(29)30-4)25(27)12-15-26(16-13-25)14-10-20(3)21-8-6-5-7-9-21/h5-9,19-20,22H,10-18H2,1-4H3
• InChIKey: ZBHOZOOVIJAJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-methylbutoxy)-2-oxo-8-(3-phenylbutyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 1-(3-methylbutoxy)-2-oxo-8-(3-phenylbutyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-(3-methylbutoxy)-2-oxo-8-(3-phenylbutyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.868572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32309356
• LogD (pH = 7.4): 1.790973
• Log P: 3.6259308
• Molar Refractivity: 121.6399 cm^3
• Polarizability: 47.976078 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.54
• LOG S: -6.22
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 10