methyl (2S,4R)-1-methyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase ID: 588239
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: n1c(noc1C)c1cc(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C17H20N4O4/c1-10-18-15(20-25-10)11-5-4-6-12(7-11)16(22)19-13-8-14(17(23)24-3)21(2)9-13/h4-7,13-14H,8-9H2,1-3H3,(H,19,22)/t13-,14+/m1/s1
• InChIKey: LQJYXGJQDVIBCZ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-methyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-methyl-4-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.77852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6792196
• LogD (pH = 7.4): 1.1067358
• Log P: 1.1161215
• Molar Refractivity: 101.6857 cm^3
• Polarizability: 34.815147 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.13
• LOG S: -2.68
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 5