5-ethyl-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 838658
• Molecular Formular: C16H27N3O4S
• Molecular Mass: 357.46828
• Monoisotopic Mass: 357.17222736
• SMILES: c1(noc(c1)CC)C(=O)N[C@@H]1[C@H](CN(C1)CCS(=O)(=O)C)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1noc(c1)CC)CCS(=O)(=O)C
• InChI: InChI=1S/C16H27N3O4S/c1-4-6-12-10-19(7-8-24(3,21)22)11-15(12)17-16(20)14-9-13(5-2)23-18-14/h9,12,15H,4-8,10-11H2,1-3H3,(H,17,20)/t12-,15-/m0/s1
• InChIKey: NZBMWLYZWNHZLL-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-ethyl-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-ethyl-N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.515223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45952466
• LogD (pH = 7.4): 0.4889151
• Log P: 0.53504145
• Molar Refractivity: 93.0483 cm^3
• Polarizability: 36.22204 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.37
• LOG S: -2.12
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 8