(2S,4R)-1-[2-(4-acetylphenoxy)acetyl]-4-amino-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 482639
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)COc1ccc(C(=O)C)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)COc1ccc(cc1)C(=O)C)N
• InChI: InChI=1S/C17H23N3O4/c1-3-19-17(23)15-8-13(18)9-20(15)16(22)10-24-14-6-4-12(5-7-14)11(2)21/h4-7,13,15H,3,8-10,18H2,1-2H3,(H,19,23)/t13-,15+/m1/s1
• InChIKey: RQLXRTZXAONSIF-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[2-(4-acetylphenoxy)acetyl]-4-amino-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[2-(4-acetylphenoxy)acetyl]-4-amino-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-1-[(4-acetylphenoxy)acetyl]-4-amino-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8333898
• LogD (pH = 7.4): -2.631567
• Log P: -0.89368606
• Molar Refractivity: 88.438 cm^3
• Polarizability: 34.56084 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.5
• LOG S: -2.51
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6