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

• ChemBase ID: 783561
• Molecular Formular: C28H33N3O2
• Molecular Mass: 443.58052
• Monoisotopic Mass: 443.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1c2c(c(cc1)OC)cccc2)C1Cc2c(C1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C28H33N3O2/c1-3-29-28(32)26-16-22(18-31(26)23-14-19-8-4-5-9-20(19)15-23)30-17-21-12-13-27(33-2)25-11-7-6-10-24(21)25/h4-13,22-23,26,30H,3,14-18H2,1-2H3,(H,29,32)/t22-,26+/m1/s1
• InChIKey: OXQYPUUMQNJICO-GJZUVCINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-{[(4-methoxy-1-naphthyl)methyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.664657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34125116
• LogD (pH = 7.4): 1.8069012
• Log P: 3.9065175
• Molar Refractivity: 132.4499 cm^3
• Polarizability: 52.91222 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.51
• LOG S: -4.45
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5