methyl 4-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate

• ChemBase ID: 827326
• Molecular Formular: C21H29FN2O4
• Molecular Mass: 392.4643632
• Monoisotopic Mass: 392.21113564
• SMILES: N1(C(=O)CCC(=O)OC)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC2(C1)CCCN(C2)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C21H29FN2O4/c1-27-17-4-5-18(22)16(12-17)13-23-10-3-8-21(14-23)9-11-24(15-21)19(25)6-7-20(26)28-2/h4-5,12H,3,6-11,13-15H2,1-2H3
• InChIKey: JJFJQLAFOIOVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate
• IUPAC Traditional name: methyl 4-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate
• Synonyms: methyl 4-[7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.55028975
• LogD (pH = 7.4): 1.159151
• Log P: 1.6451067
• Molar Refractivity: 103.9955 cm^3
• Polarizability: 40.36969 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: 2.79
• LOG S: -2.32
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5