4-(3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase ID: 340190
• Molecular Formular: C28H35N3O5
• Molecular Mass: 493.5946
• Monoisotopic Mass: 493.25767124
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)CC1)Cc1cc(ccc1)C
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)N2CCN(C(=O)C2)Cc2cccc(c2)C)CCC(=O)N1
• InChI: InChI=1S/C28H35N3O5/c1-20-5-4-6-22(15-20)18-30-13-14-31(19-27(30)34)26(33)10-12-28(11-9-25(32)29-28)17-21-7-8-23(35-2)24(16-21)36-3/h4-8,15-16H,9-14,17-19H2,1-3H3,(H,29,32)
• InChIKey: PSAZDKSTNVDBCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• Synonyms: 4-{3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-1-(3-methylbenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9305472
• LogD (pH = 7.4): 1.9305474
• Log P: 1.9305475
• Molar Refractivity: 136.6513 cm^3
• Polarizability: 52.84147 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -2.41
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7