(2S,4R)-4-(benzylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 667343
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-23-22(26)21-13-19(24-14-16-7-3-2-4-8-16)15-25(21)20-11-17-9-5-6-10-18(17)12-20/h2-10,19-21,24H,11-15H2,1H3,(H,23,26)/t19-,21+/m1/s1
• InChIKey: JWVZYVCXDIBZPW-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(benzylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(benzylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(benzylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.855157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74715805
• LogD (pH = 7.4): 0.8409127
• Log P: 2.717904
• Molar Refractivity: 104.7879 cm^3
• Polarizability: 41.011765 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: 2.88
• LOG S: -2.86
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5