(2S)-N-[3-(2-methoxyphenyl)propyl]-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 628224
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: N1C(=O)CC[C@H]1C(=O)NCCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C15H20N2O3/c1-20-13-7-3-2-5-11(13)6-4-10-16-15(19)12-8-9-14(18)17-12/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1
• InChIKey: JBGBGTSFQDPXLX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[3-(2-methoxyphenyl)propyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[3-(2-methoxyphenyl)propyl]-5-oxopyrrolidine-2-carboxamide
• Synonyms: N-[3-(2-methoxyphenyl)propyl]-5-oxo-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.244216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8270948
• LogD (pH = 7.4): 0.8270404
• Log P: 0.82709545
• Molar Refractivity: 75.2385 cm^3
• Polarizability: 29.27779 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.31
• LOG S: -2.79
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6