methyl 1-(benzyloxy)-2-oxo-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 322236
• Molecular Formular: C28H35N3O4
• Molecular Mass: 477.5952
• Monoisotopic Mass: 477.26275662
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(CC2)Cc1ccc(N2CCCC2)cc1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(cc1)N1CCCC1)OCc1ccccc1
• InChI: InChI=1S/C28H35N3O4/c1-34-27(33)25-19-26(32)31(35-21-23-7-3-2-4-8-23)28(25)13-17-29(18-14-28)20-22-9-11-24(12-10-22)30-15-5-6-16-30/h2-4,7-12,25H,5-6,13-21H2,1H3
• InChIKey: QSOXJRQFLLJTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(benzyloxy)-2-oxo-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 1-(benzyloxy)-2-oxo-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-(benzyloxy)-2-oxo-8-[4-(1-pyrrolidinyl)benzyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.857113
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3603148
• LogD (pH = 7.4): 2.1430414
• Log P: 3.2330782
• Molar Refractivity: 135.8953 cm^3
• Polarizability: 52.526047 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -5.37
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 8