methyl 2-[1-(3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-3-oxopiperazin-2-yl]acetate

• ChemBase ID: 595169
• Molecular Formular: C22H28FN3O6
• Molecular Mass: 449.4726232
• Monoisotopic Mass: 449.19621385
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC)C(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)CCC1(CCC(=O)N1)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C22H28FN3O6/c1-31-15-3-4-16(23)14(11-15)13-22(7-5-18(27)25-22)8-6-19(28)26-10-9-24-21(30)17(26)12-20(29)32-2/h3-4,11,17H,5-10,12-13H2,1-2H3,(H,24,30)(H,25,27)
• InChIKey: XMNZVDMMCQFVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-3-oxopiperazin-2-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-3-oxopiperazin-2-yl]acetate
• Synonyms: methyl (1-{3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-3-oxo-2-piperazinyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.079753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1578038
• LogD (pH = 7.4): -0.15780436
• Log P: -0.15780355
• Molar Refractivity: 111.1524 cm^3
• Polarizability: 43.24091 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.69
• LOG S: -0.54
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 7