methyl (2S,4S)-1-[(2-chlorophenyl)methyl]-4-acetamidopyrrolidine-2-carboxylate

• ChemBase ID: 319954
• Molecular Formular: C15H19ClN2O3
• Molecular Mass: 310.77596
• Monoisotopic Mass: 310.10842016
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)C)Cc1c(Cl)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC(=O)C
• InChI: InChI=1S/C15H19ClN2O3/c1-10(19)17-12-7-14(15(20)21-2)18(9-12)8-11-5-3-4-6-13(11)16/h3-6,12,14H,7-9H2,1-2H3,(H,17,19)/t12-,14-/m0/s1
• InChIKey: FJIATDQNJKVKNX-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-[(2-chlorophenyl)methyl]-4-acetamidopyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-[(2-chlorophenyl)methyl]-4-acetamidopyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-(acetylamino)-1-(2-chlorobenzyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.80626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1401154
• LogD (pH = 7.4): 1.3217012
• Log P: 1.3245856
• Molar Refractivity: 79.9647 cm^3
• Polarizability: 31.575283 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -1.89
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4