(3S,4R)-N-(2-chlorophenyl)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 645964
• Molecular Formular: C20H24ClN3O
• Molecular Mass: 357.87706
• Monoisotopic Mass: 357.16079008
• SMILES: N1(C(=O)Nc2c(Cl)cccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C20H24ClN3O/c1-14-8-10-15(11-9-14)16-12-24(13-19(16)23(2)3)20(25)22-18-7-5-4-6-17(18)21/h4-11,16,19H,12-13H2,1-3H3,(H,22,25)/t16-,19+/m0/s1
• InChIKey: MQBMNFIZTDFWES-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N-(2-chlorophenyl)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-N-(2-chlorophenyl)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4R*)-N-(2-chlorophenyl)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.060145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.113421
• LogD (pH = 7.4): 2.8570635
• Log P: 4.022203
• Molar Refractivity: 104.3342 cm^3
• Polarizability: 39.58181 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.27
• LOG S: -4.6
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3