methyl 4-{7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate

• ChemBase ID: 479590
• Molecular Formular: C20H24F2N2O4
• Molecular Mass: 394.4123664
• Monoisotopic Mass: 394.1704137
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)CCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N2O4/c1-28-18(26)6-5-17(25)24-10-8-20(13-24)7-2-9-23(19(20)27)12-14-3-4-15(21)16(22)11-14/h3-4,11H,2,5-10,12-13H2,1H3
• InChIKey: MHZSHVIBFWVHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate
• IUPAC Traditional name: methyl 4-{7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate
• Synonyms: methyl 4-[7-(3,4-difluorobenzyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3496064
• LogD (pH = 7.4): 1.3496066
• Log P: 1.3496066
• Molar Refractivity: 97.58 cm^3
• Polarizability: 37.32601 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -3.47
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5