methyl N-{[(2S,4S)-4-fluoro-1-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate

• ChemBase ID: 657077
• Molecular Formular: C20H23FN2O4
• Molecular Mass: 374.4060232
• Monoisotopic Mass: 374.16418545
• SMILES: N1(C(=O)CC2=C(CCC2=O)c2ccccc2)[C@@H](C[C@@H](C1)F)CNC(=O)OC
• Canonical SMILES: COC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CC1=C(CCC1=O)c1ccccc1)F
• InChI: InChI=1S/C20H23FN2O4/c1-27-20(26)22-11-15-9-14(21)12-23(15)19(25)10-17-16(7-8-18(17)24)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,22,26)/t14-,15-/m0/s1
• InChIKey: VBCBXOOJGRBUCU-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{[(2S,4S)-4-fluoro-1-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate
• IUPAC Traditional name: methyl N-{[(2S,4S)-4-fluoro-1-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate
• Synonyms: methyl ({(2S,4S)-4-fluoro-1-[(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]pyrrolidin-2-yl}methyl)carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.314425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.567747
• LogD (pH = 7.4): 1.5677471
• Log P: 1.5677472
• Molar Refractivity: 97.21 cm^3
• Polarizability: 37.41994 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.62
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6