3-[2-(azepan-1-yl)-2-oxoethyl]-1-cyclohexyl-3-(2-fluorophenyl)pyrrolidine-2,5-dione

• ChemBase ID: 343278
• Molecular Formular: C24H31FN2O3
• Molecular Mass: 414.5129432
• Monoisotopic Mass: 414.23187108
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N1CCCCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCCCCC1)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F
• InChI: InChI=1S/C24H31FN2O3/c25-20-13-7-6-12-19(20)24(16-21(28)26-14-8-1-2-9-15-26)17-22(29)27(23(24)30)18-10-4-3-5-11-18/h6-7,12-13,18H,1-5,8-11,14-17H2
• InChIKey: OVSYZUSBTWWWOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(azepan-1-yl)-2-oxoethyl]-1-cyclohexyl-3-(2-fluorophenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[2-(azepan-1-yl)-2-oxoethyl]-1-cyclohexyl-3-(2-fluorophenyl)pyrrolidine-2,5-dione
• Synonyms: 3-[2-(1-azepanyl)-2-oxoethyl]-1-cyclohexyl-3-(2-fluorophenyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.48331
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4646525
• LogD (pH = 7.4): 3.4646528
• Log P: 3.4646528
• Molar Refractivity: 112.2042 cm^3
• Polarizability: 43.457985 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.01
• LOG S: -5.59
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4