(2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(3-methylphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 661694
• Molecular Formular: C23H30ClN3O
• Molecular Mass: 399.9568
• Monoisotopic Mass: 399.20774028
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1cc(ccc1)C)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1cccc(c1)C)C
• InChI: InChI=1S/C23H30ClN3O/c1-16(2)26-23(28)22-12-21(25-13-18-7-4-6-17(3)10-18)15-27(22)14-19-8-5-9-20(24)11-19/h4-11,16,21-22,25H,12-15H2,1-3H3,(H,26,28)/t21-,22+/m1/s1
• InChIKey: YXAZCUMZMWHIAU-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(3-methylphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(3-chlorophenyl)methyl]-N-isopropyl-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(3-chlorobenzyl)-N-isopropyl-4-[(3-methylbenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.0616999
• LogD (pH = 7.4): 2.3366194
• Log P: 4.220436
• Molar Refractivity: 116.0665 cm^3
• Polarizability: 45.49962 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.857251
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 4.79
• LOG S: -3.96
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3