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

• ChemBase ID: 740177
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: N1(C(c2c(OC)cccc2)CCC1)C(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)C
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)C
• InChI: InChI=1S/C26H32N2O3/c1-19-9-11-20(12-10-19)18-26(15-13-24(29)27-26)16-14-25(30)28-17-5-7-22(28)21-6-3-4-8-23(21)31-2/h3-4,6,8-12,22H,5,7,13-18H2,1-2H3,(H,27,29)
• InChIKey: VREXUCLRYLEKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.227687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.606915
• LogD (pH = 7.4): 3.6069152
• Log P: 3.6069152
• Molar Refractivity: 121.6681 cm^3
• Polarizability: 47.259357 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: 3.26
• LOG S: -4.3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6