(2S,4R)-4-amino-1-(4-ethenylbenzoyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 700865
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: N1(C(=O)c2ccc(C=C)cc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)C=C)N
• InChI: InChI=1S/C16H21N3O2/c1-3-11-5-7-12(8-6-11)16(21)19-10-13(17)9-14(19)15(20)18-4-2/h3,5-8,13-14H,1,4,9-10,17H2,2H3,(H,18,20)/t13-,14+/m1/s1
• InChIKey: NKNPWQDBYLNPQA-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(4-ethenylbenzoyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(4-ethenylbenzoyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-(4-vinylbenzoyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.73
• LOG S: -1.98
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 82.4299 cm^3
• Polarizability: 31.569668 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.280698
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3170016
• LogD (pH = 7.4): -1.1149386
• Log P: 0.62263936