N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(propylsulfanyl)acetyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide

• ChemBase ID: 555535
• Molecular Formular: C16H24N4O4S
• Molecular Mass: 368.45116
• Monoisotopic Mass: 368.15182627
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2oncc2)C1)C(=O)CSCCC
• Canonical SMILES: CCCSCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccno1
• InChI: InChI=1S/C16H24N4O4S/c1-3-7-25-10-14(21)20-9-11(8-12(20)15(22)17-4-2)19-16(23)13-5-6-18-24-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,17,22)(H,19,23)/t11-,12-/m0/s1
• InChIKey: RBPUBFDEHZWERV-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.548677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.621543
• LogD (pH = 7.4): -0.6215699
• Log P: -0.6215426
• Molar Refractivity: 95.3089 cm^3
• Polarizability: 36.128277 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.52
• LOG S: -2.75
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 8