(2S,4R)-4-(3-cyanobenzamido)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 670414
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: n1c(noc1C)CN(C(=O)[C@H]1NC[C@H](NC(=O)c2cc(C#N)ccc2)C1)CC
• Canonical SMILES: CCN(C(=O)[C@H]1NC[C@@H](C1)NC(=O)c1cccc(c1)C#N)Cc1noc(n1)C
• InChI: InChI=1S/C19H22N6O3/c1-3-25(11-17-22-12(2)28-24-17)19(27)16-8-15(10-21-16)23-18(26)14-6-4-5-13(7-14)9-20/h4-7,15-16,21H,3,8,10-11H2,1-2H3,(H,23,26)/t15-,16+/m1/s1
• InChIKey: USKSKHLVDREBBK-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(3-cyanobenzamido)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(3-cyanobenzamido)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-[(3-cyanobenzoyl)amino]-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527916
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7678776
• LogD (pH = 7.4): -1.2244537
• Log P: 0.34582406
• Molar Refractivity: 102.4199 cm^3
• Polarizability: 38.26696 Å^3
• Polar Surface Area: 124.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.04
• LOG S: -3.52
• Polar Surface Area: 124.15 Å^2
• Rotatable Bonds: 6