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

• ChemBase ID: 386077
• Molecular Formular: C28H32N2O4
• Molecular Mass: 460.56468
• Monoisotopic Mass: 460.23620751
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(COC)CCCC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: COCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H32N2O4/c1-34-19-24-9-5-6-16-29(24)25(31)17-28(18-26(32)30(27(28)33)23-14-15-23)22-12-10-21(11-13-22)20-7-3-2-4-8-20/h2-4,7-8,10-13,23-24H,5-6,9,14-19H2,1H3
• InChIKey: LTANQYLWQYVOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.578098
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.203693
• LogD (pH = 7.4): 3.2036932
• Log P: 3.2036932
• Molar Refractivity: 129.4337 cm^3
• Polarizability: 51.729527 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.88
• LOG S: -5.15
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6