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

• ChemBase ID: 714649
• Molecular Formular: C26H28ClN3O2
• Molecular Mass: 449.97242
• Monoisotopic Mass: 449.18700483
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1c(Cl)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C26H28ClN3O2/c1-28-26(31)25-15-21(18-30(25)17-20-9-5-6-13-24(20)27)29-16-19-8-7-12-23(14-19)32-22-10-3-2-4-11-22/h2-14,21,25,29H,15-18H2,1H3,(H,28,31)/t21-,25+/m1/s1
• InChIKey: IAJXOUVMVWVHJK-BWKNWUBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.774525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.341799
• LogD (pH = 7.4): 2.758523
• Log P: 4.433919
• Molar Refractivity: 128.0987 cm^3
• Polarizability: 50.38106 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.55
• LOG S: -3.98
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8