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

• ChemBase ID: 485949
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1cc(c(cc1)C)C
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(c(c1)C)C)C(=O)OC
• InChI: InChI=1S/C22H30N2O4/c1-5-12-28-24-20(25)14-19(21(26)27-4)22(24)8-10-23(11-9-22)15-18-7-6-16(2)17(3)13-18/h5-7,13,19H,1,8-12,14-15H2,2-4H3
• InChIKey: DGTMMYJNRMEXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.858414
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.16833106
• LogD (pH = 7.4): 1.5721594
• Log P: 2.7528563
• Molar Refractivity: 108.5582 cm^3
• Polarizability: 42.132774 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.92
• LOG S: -4.51
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7