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

• ChemBase ID: 354411
• Molecular Formular: C24H30FN3O2
• Molecular Mass: 411.5123032
• Monoisotopic Mass: 411.23220544
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(F)ccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1cccc(c1)F
• InChI: InChI=1S/C24H30FN3O2/c1-30-10-9-26-24(29)23-14-21(27-15-17-5-4-8-20(25)11-17)16-28(23)22-12-18-6-2-3-7-19(18)13-22/h2-8,11,21-23,27H,9-10,12-16H2,1H3,(H,26,29)/t21-,23+/m1/s1
• InChIKey: YJEIHJAAMNDEMK-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47185108
• LogD (pH = 7.4): 1.1923234
• Log P: 2.8136303
• Molar Refractivity: 116.0478 cm^3
• Polarizability: 45.00852 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.32
• LOG S: -3.62
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7