methyl (2S)-2-(3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-2-phenylacetate

• ChemBase ID: 365724
• Molecular Formular: C24H27FN2O5
• Molecular Mass: 442.4799832
• Monoisotopic Mass: 442.19040019
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)N[C@H](C(=O)OC)c2ccccc2)CCC1=O
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C24H27FN2O5/c1-31-19-14-16(8-9-18(19)25)15-24(13-11-21(29)27-24)12-10-20(28)26-22(23(30)32-2)17-6-4-3-5-7-17/h3-9,14,22H,10-13,15H2,1-2H3,(H,26,28)(H,27,29)/t22-,24?/m0/s1
• InChIKey: YWRMCHURSPQZOI-OWJIYDKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-(3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-2-phenylacetate
• Synonyms: methyl (2S)-({3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}amino)(phenyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.309679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3827882
• LogD (pH = 7.4): 2.3827417
• Log P: 2.382789
• Molar Refractivity: 115.3344 cm^3
• Polarizability: 44.8594 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.58
• LOG S: -4.0
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 8