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

• ChemBase ID: 555327
• Molecular Formular: C26H35N3O2
• Molecular Mass: 421.575
• Monoisotopic Mass: 421.27292738
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C26H35N3O2/c1-5-27-26(30)24-14-22(28-15-21-10-11-25(31-4)18(3)17(21)2)16-29(24)23-12-19-8-6-7-9-20(19)13-23/h6-11,22-24,28H,5,12-16H2,1-4H3,(H,27,30)/t22-,24+/m1/s1
• InChIKey: SPBXYKPTXDTJSV-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.635946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44509593
• LogD (pH = 7.4): 2.0574894
• Log P: 3.9438834
• Molar Refractivity: 126.0821 cm^3
• Polarizability: 48.887585 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: 4.23
• LOG S: -4.16
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5