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

• ChemBase ID: 827991
• Molecular Formular: C28H30ClN3O3
• Molecular Mass: 492.0091
• Monoisotopic Mass: 491.19756952
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccccc1Cl)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30ClN3O3/c29-24-9-5-4-8-22(24)16-31-23-15-25(32(18-23)17-21-6-2-1-3-7-21)28(33)30-13-12-20-10-11-26-27(14-20)35-19-34-26/h1-11,14,23,25,31H,12-13,15-19H2,(H,30,33)/t23-,25-/m0/s1
• InChIKey: XKZSEBNELWXODP-ZCYQVOJMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696231
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6439856
• LogD (pH = 7.4): 3.4169416
• Log P: 4.5699997
• Molar Refractivity: 136.9924 cm^3
• Polarizability: 53.94601 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: -3.99
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9