(2S,4S)-N-ethyl-4-(4-{[(2E)-3-phenylprop-2-enamido]methyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 701868
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n1n(cc(n1)CNC(=O)/C=C/c1ccccc1)[C@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CNC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C19H24N6O2/c1-2-20-19(27)17-10-16(12-21-17)25-13-15(23-24-25)11-22-18(26)9-8-14-6-4-3-5-7-14/h3-9,13,16-17,21H,2,10-12H2,1H3,(H,20,27)(H,22,26)/b9-8+/t16-,17-/m0/s1
• InChIKey: HJRLMPGVGLAEAJ-AFYXXPPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(4-{[(2E)-3-phenylprop-2-enamido]methyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(4-{[(2E)-3-phenylprop-2-enamido]methyl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[4-({[(2E)-3-phenylprop-2-enoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.797694
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6287115
• LogD (pH = 7.4): -1.2355957
• Log P: 0.45302838
• Molar Refractivity: 113.718 cm^3
• Polarizability: 39.16368 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.31
• LOG S: -2.93
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 7