methyl 5-{7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate

• ChemBase ID: 465379
• Molecular Formular: C21H26F2N2O4
• Molecular Mass: 408.4389464
• Monoisotopic Mass: 408.18606376
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)CCCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H26F2N2O4/c1-29-19(27)5-2-4-18(26)25-11-9-21(14-25)8-3-10-24(20(21)28)13-15-6-7-16(22)17(23)12-15/h6-7,12H,2-5,8-11,13-14H2,1H3
• InChIKey: HYYVGDZZGNLQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• IUPAC Traditional name: methyl 5-{7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• Synonyms: methyl 5-[7-(3,4-difluorobenzyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-5-oxopentanoate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.89
• LOG S: -3.92
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 102.181 cm^3
• Polarizability: 39.14813 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7941749
• LogD (pH = 7.4): 1.7941753
• Log P: 1.7941753