(3S,4R)-N-(4-chlorophenyl)-3-acetamido-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 782020
• Molecular Formular: C16H22ClN3O2
• Molecular Mass: 323.81778
• Monoisotopic Mass: 323.14005464
• SMILES: N1(C(=O)Nc2ccc(Cl)cc2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C16H22ClN3O2/c1-10(2)14-8-20(9-15(14)18-11(3)21)16(22)19-13-6-4-12(17)5-7-13/h4-7,10,14-15H,8-9H2,1-3H3,(H,18,21)(H,19,22)/t14-,15+/m0/s1
• InChIKey: ZEZSRQVCDOWGHM-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N-(4-chlorophenyl)-3-acetamido-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-N-(4-chlorophenyl)-3-acetamido-4-isopropylpyrrolidine-1-carboxamide
• Synonyms: (3S*,4R*)-3-(acetylamino)-N-(4-chlorophenyl)-4-isopropyl-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.369149
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1097834
• LogD (pH = 7.4): 2.109783
• Log P: 2.1097834
• Molar Refractivity: 87.7221 cm^3
• Polarizability: 33.445206 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.02
• LOG S: -3.29
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3