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

• ChemBase ID: 754096
• 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)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1ccccc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30ClN3O3/c29-23-9-6-22(7-10-23)17-32-18-24(31-16-21-4-2-1-3-5-21)15-25(32)28(33)30-13-12-20-8-11-26-27(14-20)35-19-34-26/h1-11,14,24-25,31H,12-13,15-19H2,(H,30,33)/t24-,25-/m0/s1
• InChIKey: YOPFPVGFSZJFCD-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696395
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4240885
• LogD (pH = 7.4): 2.713162
• Log P: 4.5699997
• Molar Refractivity: 136.9924 cm^3
• Polarizability: 53.941425 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