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

• ChemBase ID: 448336
• Molecular Formular: C24H33N3O
• Molecular Mass: 379.53832
• Monoisotopic Mass: 379.26236269
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H33N3O/c1-17(2)26-24(28)23-14-22(16-27(23)18(3)4)25-15-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h5-13,17-18,22-23,25H,14-16H2,1-4H3,(H,26,28)/t22-,23+/m1/s1
• InChIKey: RDWCXDJBWNLNLB-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-{[(4-phenylphenyl)methyl]amino}-N,1-bis(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,1-diisopropyl-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(4-biphenylylmethyl)amino]-N,1-diisopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.851067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40419978
• LogD (pH = 7.4): 1.9809289
• Log P: 3.7991054
• Molar Refractivity: 115.9115 cm^3
• Polarizability: 47.006004 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.56
• LOG S: -3.5
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5