(2S,4S)-4-amino-N-{[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 380334
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c(noc1CNC(=O)[C@H]1N(C[C@H](C1)N)C)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C)C(=O)NCc1onc(n1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H27N5O2/c1-19(2,3)13-7-5-12(6-8-13)17-22-16(26-23-17)10-21-18(25)15-9-14(20)11-24(15)4/h5-8,14-15H,9-11,20H2,1-4H3,(H,21,25)/t14-,15-/m0/s1
• InChIKey: NLNXRBLDXLLYBM-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-{[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-{[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-{[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.429885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0535383
• LogD (pH = 7.4): 0.18895769
• Log P: 2.1403193
• Molar Refractivity: 111.686 cm^3
• Polarizability: 39.42189 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.2
• LOG S: -3.69
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5