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

• ChemBase ID: 483632
• Molecular Formular: C16H21ClN2O3
• Molecular Mass: 324.80254
• Monoisotopic Mass: 324.12407022
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CC)Cc1ccc(Cl)cc1
• Canonical SMILES: CCC(=O)N[C@H]1C[C@H](N(C1)Cc1ccc(cc1)Cl)C(=O)OC
• InChI: InChI=1S/C16H21ClN2O3/c1-3-15(20)18-13-8-14(16(21)22-2)19(10-13)9-11-4-6-12(17)7-5-11/h4-7,13-14H,3,8-10H2,1-2H3,(H,18,20)/t13-,14-/m0/s1
• InChIKey: QIZMATXTYBUPJT-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.82822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8610063
• LogD (pH = 7.4): 2.0226176
• Log P: 2.0251215
• Molar Refractivity: 84.5916 cm^3
• Polarizability: 33.404587 Å^3
• Polar Surface Area: 58.64 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: 2.48
• LOG S: -2.91
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4