2-[2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]-N-methylacetamide

• ChemBase ID: 816455
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: c12c(n(c(c1CC(=O)NCC(=O)NC)C)C1CCCCC1)CC(CC2=O)(C)C
• Canonical SMILES: CNC(=O)CNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1
• InChI: InChI=1S/C22H33N3O3/c1-14-16(10-19(27)24-13-20(28)23-4)21-17(11-22(2,3)12-18(21)26)25(14)15-8-6-5-7-9-15/h15H,5-13H2,1-4H3,(H,23,28)(H,24,27)
• InChIKey: XXJZWGSRAWDXED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]-N-methylacetamide
• IUPAC Traditional name: 2-[2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)acetamido]-N-methylacetamide
• Synonyms: N~2~-[(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]-N~1~-methylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.119588
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.883875
• LogD (pH = 7.4): 1.8838743
• Log P: 1.8838751
• Molar Refractivity: 110.0313 cm^3
• Polarizability: 42.045647 Å^3
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -4.66
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5