N-[(3R,4S)-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase ID: 828695
• Molecular Formular: C15H26N4O4S
• Molecular Mass: 358.45634
• Monoisotopic Mass: 358.16747633
• SMILES: c1(nc(on1)CC)N1C[C@@H]([C@H](C1)NC(=O)CCS(=O)(=O)C)C(C)C
• Canonical SMILES: CCc1onc(n1)N1C[C@@H]([C@H](C1)C(C)C)NC(=O)CCS(=O)(=O)C
• InChI: InChI=1S/C15H26N4O4S/c1-5-14-17-15(18-23-14)19-8-11(10(2)3)12(9-19)16-13(20)6-7-24(4,21)22/h10-12H,5-9H2,1-4H3,(H,16,20)/t11-,12+/m1/s1
• InChIKey: WDQVGNODKAMRLL-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC Traditional name: N-[(3R,4S)-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-isopropylpyrrolidin-3-yl]-3-methanesulfonylpropanamide
• Synonyms: N-[(3R*,4S*)-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-isopropyl-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.786825
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.23223588
• LogD (pH = 7.4): 0.23223722
• Log P: 0.23223725
• Molar Refractivity: 92.2328 cm^3
• Polarizability: 35.21451 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.81
• LOG S: -2.43
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 7