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

• ChemBase ID: 444759
• Molecular Formular: C33H33ClFN3O2
• Molecular Mass: 558.0854232
• Monoisotopic Mass: 557.22453321
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C33H33ClFN3O2/c34-27-11-6-9-25(18-27)22-38-23-28(20-32(38)33(39)36-17-16-26-10-4-5-15-31(26)35)37-21-24-8-7-14-30(19-24)40-29-12-2-1-3-13-29/h1-15,18-19,28,32,37H,16-17,20-23H2,(H,36,39)/t28-,32-/m0/s1
• InChIKey: ZQNYEKJUKABKLT-IUDBTDONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• Acid pKa: 14.232503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4969015
• LogD (pH = 7.4): 4.9143167
• Log P: 6.5897555
• Molar Refractivity: 157.6827 cm^3
• Polarizability: 61.45707 Å^3
• Polar Surface Area: 53.6 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 11
• H Acceptors: 4
• H Donor: 2
• Log P: 7.79
• LOG S: -6.72
• Polar Surface Area: 53.6 Å^2