N-{[(3S,4S)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase ID: 848980
• Molecular Formular: C18H28N4O4
• Molecular Mass: 364.43932
• Monoisotopic Mass: 364.2110554
• SMILES: c1(C(=O)N2C[C@H]([C@H](CNC(=O)N3CCCC3)CC2)O)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CC[C@H]([C@@H](C1)O)CNC(=O)N1CCCC1)C
• InChI: InChI=1S/C18H28N4O4/c1-3-14-16(12(2)26-20-14)17(24)22-9-6-13(15(23)11-22)10-19-18(25)21-7-4-5-8-21/h13,15,23H,3-11H2,1-2H3,(H,19,25)/t13-,15+/m0/s1
• InChIKey: RFPKMELKJAVTAN-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-{[(3S,4S)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• Synonyms: N-({(3S*,4S*)-1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-3-hydroxypiperidin-4-yl}methyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.266536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35587388
• LogD (pH = 7.4): -0.35586682
• Log P: -0.3558667
• Molar Refractivity: 97.6573 cm^3
• Polarizability: 36.389023 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.74
• LOG S: -2.54
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 4