methyl (2S)-1-{2-[(2-ethoxyphenyl)carbamoyl]ethyl}pyrrolidine-2-carboxylate

• ChemBase ID: 752736
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1([C@H](C(=O)OC)CCC1)CCC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CCN1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C17H24N2O4/c1-3-23-15-9-5-4-7-13(15)18-16(20)10-12-19-11-6-8-14(19)17(21)22-2/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3,(H,18,20)/t14-/m0/s1
• InChIKey: RCCOEJIMAJGZOS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{2-[(2-ethoxyphenyl)carbamoyl]ethyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{2-[(2-ethoxyphenyl)carbamoyl]ethyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (2S)-1-{3-[(2-ethoxyphenyl)amino]-3-oxopropyl}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.445993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16279297
• LogD (pH = 7.4): 1.5996381
• Log P: 1.7802352
• Molar Refractivity: 88.4012 cm^3
• Polarizability: 34.03701 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.18
• LOG S: -3.4
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8