3-[2-(azocan-1-yl)-2-oxoethyl]-1-benzyl-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 430252
• Molecular Formular: C27H32N2O3
• Molecular Mass: 432.55458
• Monoisotopic Mass: 432.24129289
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCCCCCC1)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccccc1)(CC(=O)N1CCCCCCC1)c1ccccc1C
• InChI: InChI=1S/C27H32N2O3/c1-21-12-8-9-15-23(21)27(18-24(30)28-16-10-3-2-4-11-17-28)19-25(31)29(26(27)32)20-22-13-6-5-7-14-22/h5-9,12-15H,2-4,10-11,16-20H2,1H3
• InChIKey: KXJXTERVMZUIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(azocan-1-yl)-2-oxoethyl]-1-benzyl-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[2-(azocan-1-yl)-2-oxoethyl]-1-benzyl-3-(2-methylphenyl)pyrrolidine-2,5-dione
• Synonyms: 3-[2-(1-azocanyl)-2-oxoethyl]-1-benzyl-3-(2-methylphenyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.558125
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.205143
• LogD (pH = 7.4): 4.2051435
• Log P: 4.2051435
• Molar Refractivity: 125.2284 cm^3
• Polarizability: 48.496777 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.85
• LOG S: -4.23
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5