5-[(4-chlorophenyl)methyl]-5-{3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 392003
• Molecular Formular: C25H29ClN2O3
• Molecular Mass: 440.96236
• Monoisotopic Mass: 440.18667048
• SMILES: N1(C(c2c(OC)cccc2)CCC1)C(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H29ClN2O3/c1-31-22-7-3-2-5-20(22)21-6-4-16-28(21)24(30)13-15-25(14-12-23(29)27-25)17-18-8-10-19(26)11-9-18/h2-3,5,7-11,21H,4,6,12-17H2,1H3,(H,27,29)
• InChIKey: ZHBJUIYOZJSMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)methyl]-5-{3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-[(4-chlorophenyl)methyl]-5-{3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 5-(4-chlorobenzyl)-5-{3-[2-(2-methoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.516437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6975384
• LogD (pH = 7.4): 3.6975384
• Log P: 3.6975386
• Molar Refractivity: 121.4317 cm^3
• Polarizability: 47.359154 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.48
• LOG S: -4.49
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6