(2S,4R)-4-{[(4-chlorophenyl)methyl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 518782
• Molecular Formular: C22H26ClN3O
• Molecular Mass: 383.91434
• Monoisotopic Mass: 383.17644015
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(Cl)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H26ClN3O/c1-24-22(27)21-12-19(25-13-15-6-8-18(23)9-7-15)14-26(21)20-10-16-4-2-3-5-17(16)11-20/h2-9,19-21,25H,10-14H2,1H3,(H,24,27)/t19-,21+/m1/s1
• InChIKey: UWVAMCGCWKPALB-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-{[(4-chlorophenyl)methyl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-{[(4-chlorophenyl)methyl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(4-chlorobenzyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.464561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09760241
• LogD (pH = 7.4): 1.5741922
• Log P: 3.3219488
• Molar Refractivity: 109.5927 cm^3
• Polarizability: 42.845825 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -3.58
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5