methyl (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(furan-2-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 315833
• Molecular Formular: C18H19ClN2O4
• Molecular Mass: 362.80746
• Monoisotopic Mass: 362.10333478
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2occc2)C1)Cc1c(Cl)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC(=O)c1ccco1
• InChI: InChI=1S/C18H19ClN2O4/c1-24-18(23)15-9-13(20-17(22)16-7-4-8-25-16)11-21(15)10-12-5-2-3-6-14(12)19/h2-8,13,15H,9-11H2,1H3,(H,20,22)/t13-,15-/m0/s1
• InChIKey: BOLBSZTVLSJCHL-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(furan-2-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(furan-2-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-(2-chlorobenzyl)-4-(2-furoylamino)-L-prolinate

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 93.0261 cm^3
• Polarizability: 36.01158 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.121973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1606276
• LogD (pH = 7.4): 2.2379265
• Log P: 2.2390068

供应商提供(Chembridge)

• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.86
• LOG S: -3.55