(2S,4S)-4-amino-N-methyl-1-[(3E)-4-phenylbut-3-enoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 680987
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)C/C=C/c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)C/C=C/c1ccccc1)N
• InChI: InChI=1S/C16H21N3O2/c1-18-16(21)14-10-13(17)11-19(14)15(20)9-5-8-12-6-3-2-4-7-12/h2-8,13-14H,9-11,17H2,1H3,(H,18,21)/b8-5+/t13-,14-/m0/s1
• InChIKey: VNSWVCZNFWZJKY-NSDHSQQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-methyl-1-[(3E)-4-phenylbut-3-enoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-methyl-1-[(3E)-4-phenylbut-3-enoyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-methyl-1-[(3E)-4-phenylbut-3-enoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.57324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8205009
• LogD (pH = 7.4): -1.6187072
• Log P: 0.1192104
• Molar Refractivity: 82.365 cm^3
• Polarizability: 31.789253 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.33
• LOG S: -2.89
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4