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

• ChemBase ID: 490562
• Molecular Formular: C18H28ClN3O
• Molecular Mass: 337.88742
• Monoisotopic Mass: 337.19209021
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H28ClN3O/c1-12(2)20-16-9-17(18(23)21-13(3)4)22(11-16)10-14-6-5-7-15(19)8-14/h5-8,12-13,16-17,20H,9-11H2,1-4H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: SQOQKLCEMGJULA-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48917952
• LogD (pH = 7.4): 0.24394609
• Log P: 2.7559247
• Molar Refractivity: 95.5801 cm^3
• Polarizability: 37.817303 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.2
• LOG S: -2.17
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4