methyl 8-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 850798
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(CC2)C/C=C/c1occc1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)C/C=C/c1ccco1)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H30N2O5/c1-33-27(32)25-19-26(31)30(35-20-21-10-11-22-6-2-3-7-23(22)18-21)28(25)12-15-29(16-13-28)14-4-8-24-9-5-17-34-24/h2-11,17-18,25H,12-16,19-20H2,1H3/b8-4+
• InChIKey: GVDXNLCBGQHZPY-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 8-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 8-[(2E)-3-(2-furyl)-2-propen-1-yl]-1-(2-naphthylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.857113
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.342353
• LogD (pH = 7.4): 2.9979606
• Log P: 3.378876
• Molar Refractivity: 133.0854 cm^3
• Polarizability: 52.63355 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.52
• LOG S: -6.52
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 8