methyl 8-{[3-(benzyloxy)phenyl]methyl}-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 461619
• Molecular Formular: C27H34N2O6
• Molecular Mass: 482.56866
• Monoisotopic Mass: 482.24168682
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(CC2)Cc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)Cc1cccc(c1)OCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C27H34N2O6/c1-32-15-16-35-29-25(30)18-24(26(31)33-2)27(29)11-13-28(14-12-27)19-22-9-6-10-23(17-22)34-20-21-7-4-3-5-8-21/h3-10,17,24H,11-16,18-20H2,1-2H3
• InChIKey: QBPGJZKSBNAXEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-{[3-(benzyloxy)phenyl]methyl}-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 8-{[3-(benzyloxy)phenyl]methyl}-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 8-[3-(benzyloxy)benzyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.863665
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.06990289
• LogD (pH = 7.4): 1.7032288
• Log P: 2.51459
• Molar Refractivity: 131.4324 cm^3
• Polarizability: 51.65445 Å^3
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.75
• LOG S: -5.07
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 11