N-[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 413138
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nocc2)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC(=O)c1ccon1
• InChI: InChI=1S/C20H24N4O3/c1-2-21-20(26)18-11-15(22-19(25)17-7-8-27-23-17)12-24(18)16-9-13-5-3-4-6-14(13)10-16/h3-8,15-16,18H,2,9-12H2,1H3,(H,21,26)(H,22,25)/t15-,18-/m0/s1
• InChIKey: NCIUFSXLWRSZOX-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• Synonyms: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(isoxazol-3-ylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.420679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2627907
• LogD (pH = 7.4): 1.1652216
• Log P: 1.3410752
• Molar Refractivity: 101.3336 cm^3
• Polarizability: 38.313854 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -3.37
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 5