3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 575306
• Molecular Formular: C28H32N2O5
• Molecular Mass: 476.56408
• Monoisotopic Mass: 476.23112213
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(OCc2ccccc2)CCC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCCC(C2)OCc2ccccc2)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C28H32N2O5/c1-34-23-13-9-21(10-14-23)28(17-26(32)30(27(28)33)22-11-12-22)16-25(31)29-15-5-8-24(18-29)35-19-20-6-3-2-4-7-20/h2-4,6-7,9-10,13-14,22,24H,5,8,11-12,15-19H2,1H3
• InChIKey: POZKDCVJUYGKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• Synonyms: 3-{2-[3-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.57803
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6787007
• LogD (pH = 7.4): 2.678701
• Log P: 2.678701
• Molar Refractivity: 130.7723 cm^3
• Polarizability: 51.061512 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.27
• LOG S: -5.49
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7