(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 492197
• Molecular Formular: C26H28ClN3O
• Molecular Mass: 433.97302
• Monoisotopic Mass: 433.19209021
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H28ClN3O/c1-28-26(31)25-15-24(18-30(25)17-20-6-5-9-23(27)14-20)29-16-19-10-12-22(13-11-19)21-7-3-2-4-8-21/h2-14,24-25,29H,15-18H2,1H3,(H,28,31)/t24-,25-/m0/s1
• InChIKey: NZMZYRRIIANQDW-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(4-biphenylylmethyl)amino]-1-(3-chlorobenzyl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.085313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4494555
• LogD (pH = 7.4): 2.779674
• Log P: 4.5808573
• Molar Refractivity: 126.9941 cm^3
• Polarizability: 51.04583 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: 5.34
• LOG S: -4.37
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7