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

• ChemBase ID: 532750
• Molecular Formular: C28H33N3O
• Molecular Mass: 427.58112
• Monoisotopic Mass: 427.26236269
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1ccccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C28H33N3O/c1-21(2)30-28(32)27-17-26(20-31(27)19-23-9-5-3-6-10-23)29-18-22-13-15-25(16-14-22)24-11-7-4-8-12-24/h3-16,21,26-27,29H,17-20H2,1-2H3,(H,30,32)/t26-,27+/m1/s1
• InChIKey: VINAJWFDQGETIO-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.726133
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4992214
• LogD (pH = 7.4): 2.9425516
• Log P: 4.7501955
• Molar Refractivity: 131.3567 cm^3
• Polarizability: 52.951702 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.46
• LOG S: -4.55
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7