ethyl 3-(3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)propanoate

• ChemBase ID: 350695
• Molecular Formular: C21H30N2O6
• Molecular Mass: 406.4727
• Monoisotopic Mass: 406.21038669
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)NCCC(=O)OCC)CCC1=O
• Canonical SMILES: CCOC(=O)CCNC(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H30N2O6/c1-4-29-20(26)9-12-22-18(24)7-10-21(11-8-19(25)23-21)14-15-5-6-16(27-2)17(13-15)28-3/h5-6,13H,4,7-12,14H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: VLVMYYZXFPMBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)propanoate
• IUPAC Traditional name: ethyl 3-(3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)propanoate
• Synonyms: ethyl N-{3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.844201
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7398069
• LogD (pH = 7.4): 0.7398069
• Log P: 0.739807
• Molar Refractivity: 106.6713 cm^3
• Polarizability: 41.81618 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.41
• LOG S: -2.69
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 8