(2S,4S)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 493669
• Molecular Formular: C29H34ClN3O
• Molecular Mass: 476.05276
• Monoisotopic Mass: 475.2390404
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(cc1)c1ccccc1)CC
• InChI: InChI=1S/C29H34ClN3O/c1-3-32(4-2)29(34)28-18-27(21-33(28)20-23-12-16-26(30)17-13-23)31-19-22-10-14-25(15-11-22)24-8-6-5-7-9-24/h5-17,27-28,31H,3-4,18-21H2,1-2H3/t27-,28-/m0/s1
• InChIKey: NJLRAHBBEIUOGT-NSOVKSMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(4-biphenylylmethyl)amino]-1-(4-chlorobenzyl)-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3696191
• LogD (pH = 7.4): 3.7161493
• Log P: 5.5181494
• Molar Refractivity: 141.388 cm^3
• Polarizability: 56.5844 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 6.82
• LOG S: -4.86
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7