(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(benzylamino)-1-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 864141
• Molecular Formular: C28H30ClN3O3
• Molecular Mass: 492.0091
• Monoisotopic Mass: 491.19756952
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1ccccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccccc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30ClN3O3/c29-23-8-4-7-22(13-23)17-32-18-24(31-16-21-5-2-1-3-6-21)15-25(32)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+/m1/s1
• InChIKey: BTYIZIMFOQEZQO-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696392
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4225821
• LogD (pH = 7.4): 2.7130969
• 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: -4.42
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9