1-(2H-1,3-benzodioxol-5-ylmethyl)-3-{2-[2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione

• ChemBase ID: 330554
• Molecular Formular: C27H30N2O6
• Molecular Mass: 478.5369
• Monoisotopic Mass: 478.21038669
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(COC)CCCC1)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C27H30N2O6/c1-33-17-21-9-5-6-12-28(21)24(30)14-27(20-7-3-2-4-8-20)15-25(31)29(26(27)32)16-19-10-11-22-23(13-19)35-18-34-22/h2-4,7-8,10-11,13,21H,5-6,9,12,14-18H2,1H3
• InChIKey: KKKMZZPPMCGREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-{2-[2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-{2-[2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-3-{2-[2-(methoxymethyl)-1-piperidinyl]-2-oxoethyl}-3-phenyl-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.56665
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4386096
• LogD (pH = 7.4): 2.4386098
• Log P: 2.4386098
• Molar Refractivity: 127.4658 cm^3
• Polarizability: 49.918137 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.21
• LOG S: -3.6
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 6