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

• ChemBase ID: 755716
• Molecular Formular: C20H22ClN3O3
• Molecular Mass: 387.85998
• Monoisotopic Mass: 387.13496926
• SMILES: N1(C(=O)Nc2c(Cl)cccc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C20H22ClN3O3/c1-13(25)22-19-12-24(20(26)23-18-6-4-3-5-17(18)21)11-16(19)14-7-9-15(27-2)10-8-14/h3-10,16,19H,11-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,19+/m0/s1
• InChIKey: LKMAUESWTCCHKY-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.059082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3543282
• LogD (pH = 7.4): 2.3543193
• Log P: 2.3543284
• Molar Refractivity: 105.1307 cm^3
• Polarizability: 40.043205 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.41
• LOG S: -4.09
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4