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

• ChemBase ID: 333115
• Molecular Formular: C23H25FN2O4
• Molecular Mass: 412.4540032
• Monoisotopic Mass: 412.17983551
• SMILES: N1C(Cc2ccc(F)cc2)(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(cc1)F
• InChI: InChI=1S/C23H25FN2O4/c1-30-22(29)21(17-5-3-2-4-6-17)25-19(27)11-13-23(14-12-20(28)26-23)15-16-7-9-18(24)10-8-16/h2-10,21H,11-15H2,1H3,(H,25,27)(H,26,28)/t21-,23?/m0/s1
• InChIKey: AKUYVQQALJKUMT-BBQAJUCSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.513436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5404596
• LogD (pH = 7.4): 2.5404305
• Log P: 2.54046
• Molar Refractivity: 108.8712 cm^3
• Polarizability: 42.318832 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -3.99
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8