2,6,6-trimethyl-1-(2-methylpropyl)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase ID: 369535
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: n1(c2c(c(c1C)CC(=O)N1CC(=O)NCC1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N1CCNC(=O)C1)C
• InChI: InChI=1S/C21H31N3O3/c1-13(2)11-24-14(3)15(8-19(27)23-7-6-22-18(26)12-23)20-16(24)9-21(4,5)10-17(20)25/h13H,6-12H2,1-5H3,(H,22,26)
• InChIKey: QEZGYMXTLAEXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,6-trimethyl-1-(2-methylpropyl)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC Traditional name: 2,6,6-trimethyl-1-(2-methylpropyl)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-5,7-dihydroindol-4-one
• Synonyms: 1-isobutyl-2,6,6-trimethyl-3-[2-oxo-2-(3-oxo-1-piperazinyl)ethyl]-1,5,6,7-tetrahydro-4H-indol-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.873545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3810588
• LogD (pH = 7.4): 1.3810587
• Log P: 1.3810588
• Molar Refractivity: 105.689 cm^3
• Polarizability: 40.207928 Å^3
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.01
• LOG S: -2.65
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 3