N-(adamantan-1-ylmethyl)-2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase ID: 377950
• Molecular Formular: C27H35ClN2O4
• Molecular Mass: 487.0308
• Monoisotopic Mass: 486.22853529
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CC12CC3CC(C2)CC(C1)C3)C)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CC12CC3CC(C2)CC(C1)C3)C)c1ccccc1Cl
• InChI: InChI=1S/C27H35ClN2O4/c1-29(17-26-12-18-9-19(13-26)11-20(10-18)14-26)23(31)15-27(21-5-3-4-6-22(21)28)16-24(32)30(25(27)33)7-8-34-2/h3-6,18-20H,7-17H2,1-2H3
• InChIKey: LQMUDAOMPUHUMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-ylmethyl)-2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC Traditional name: N-(adamantan-1-ylmethyl)-2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• Synonyms: N-(1-adamantylmethyl)-2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.54025
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.210704
• LogD (pH = 7.4): 3.2107043
• Log P: 3.2107043
• Molar Refractivity: 130.2634 cm^3
• Polarizability: 51.161808 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.68
• LOG S: -4.84
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7