1-cyclopentyl-3-(2-methoxyphenyl)-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase ID: 777849
• Molecular Formular: C30H36N2O4
• Molecular Mass: 488.61784
• Monoisotopic Mass: 488.26750764
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(c2ccccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCCC(CC2)c2ccccc2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C30H36N2O4/c1-36-26-16-8-7-15-25(26)30(21-28(34)32(29(30)35)24-13-5-6-14-24)20-27(33)31-18-9-12-23(17-19-31)22-10-3-2-4-11-22/h2-4,7-8,10-11,15-16,23-24H,5-6,9,12-14,17-21H2,1H3
• InChIKey: ANDNODHGESWQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-3-(2-methoxyphenyl)-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-cyclopentyl-3-(2-methoxyphenyl)-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrrolidine-2,5-dione
• Synonyms: 1-cyclopentyl-3-(2-methoxyphenyl)-3-[2-oxo-2-(4-phenyl-1-azepanyl)ethyl]-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.493382
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.140534
• LogD (pH = 7.4): 4.140534
• Log P: 4.140534
• Molar Refractivity: 138.4936 cm^3
• Polarizability: 54.046288 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.64
• LOG S: -6.71
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5