methyl 5-{7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate

• ChemBase ID: 622151
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)CCCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C22H30N2O4/c1-17-6-3-7-18(14-17)15-23-12-5-10-22(21(23)27)11-13-24(16-22)19(25)8-4-9-20(26)28-2/h3,6-7,14H,4-5,8-13,15-16H2,1-2H3
• InChIKey: DZXHVKADRGRHES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• IUPAC Traditional name: methyl 5-{7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• Synonyms: methyl 5-[7-(3-methylbenzyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0221925
• LogD (pH = 7.4): 2.0221927
• Log P: 2.0221927
• Molar Refractivity: 106.7894 cm^3
• Polarizability: 41.45072 Å^3
• Polar Surface Area: 66.92 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -3.8
• Polar Surface Area: 66.92 Å^2