(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(3-chlorophenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 448680
• Molecular Formular: C28H30ClN3O3
• Molecular Mass: 492.0091
• Monoisotopic Mass: 491.19756952
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1cc(Cl)ccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cccc(c1)Cl)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30ClN3O3/c29-23-8-4-7-22(13-23)16-31-24-15-25(32(18-24)17-21-5-2-1-3-6-21)28(33)30-12-11-20-9-10-26-27(14-20)35-19-34-26/h1-10,13-14,24-25,31H,11-12,15-19H2,(H,30,33)/t24-,25-/m0/s1
• InChIKey: MGKCJSOTXLHPDN-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(3-chlorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(3-chlorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[(3-chlorobenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696391
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.380557
• LogD (pH = 7.4): 2.8739452
• Log P: 4.5699997
• Molar Refractivity: 136.9924 cm^3
• Polarizability: 53.942036 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.11
• LOG S: -4.45
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9