(2S,4R)-N-[(2-ethoxyphenyl)methyl]-4-hydroxy-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 659899
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)([C@H]1NC[C@@H](C1)O)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)[C@H]1NC[C@@H](C1)O)Cc1ccccc1OCC
• InChI: InChI=1S/C17H24N2O3/c1-3-9-19(17(21)15-10-14(20)11-18-15)12-13-7-5-6-8-16(13)22-4-2/h3,5-8,14-15,18,20H,1,4,9-12H2,2H3/t14-,15+/m1/s1
• InChIKey: UJLNPFBMQPHLJW-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[(2-ethoxyphenyl)methyl]-4-hydroxy-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[(2-ethoxyphenyl)methyl]-4-hydroxy-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-N-allyl-N-(2-ethoxybenzyl)-4-hydroxypyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826188
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0453594
• LogD (pH = 7.4): -0.6832287
• Log P: 1.0504302
• Molar Refractivity: 85.9849 cm^3
• Polarizability: 33.64146 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -2.67
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7