methyl 8-[(4-methoxy-3-methylphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 578326
• Molecular Formular: C22H30N2O5
• Molecular Mass: 402.484
• Monoisotopic Mass: 402.21547207
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(c(c1)C)OC)C(=O)OC
• InChI: InChI=1S/C22H30N2O5/c1-5-12-29-24-20(25)14-18(21(26)28-4)22(24)8-10-23(11-9-22)15-17-6-7-19(27-3)16(2)13-17/h5-7,13,18H,1,8-12,14-15H2,2-4H3
• InChIKey: ITGSUHCRPLNCOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-[(4-methoxy-3-methylphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 8-[(4-methoxy-3-methylphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-(allyloxy)-8-(4-methoxy-3-methylbenzyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.858414
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6131496
• LogD (pH = 7.4): 1.1597835
• Log P: 2.0817637
• Molar Refractivity: 109.9802 cm^3
• Polarizability: 42.899784 Å^3
• Polar Surface Area: 68.31 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: 2.38
• LOG S: -4.17
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 8