(2S)-1-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 426143
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: N1([C@H](C(=O)O)CCC1)C(=O)CCC(=O)c1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C18H23NO5/c1-3-24-16-8-6-13(11-12(16)2)15(20)7-9-17(21)19-10-4-5-14(19)18(22)23/h6,8,11,14H,3-5,7,9-10H2,1-2H3,(H,22,23)/t14-/m0/s1
• InChIKey: ATNWFLJMXZUJJP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4983804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18877423
• LogD (pH = 7.4): -1.5714087
• Log P: 1.8044608
• Molar Refractivity: 88.5936 cm^3
• Polarizability: 34.11675 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -4.18
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 7