2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[1-(2-methylpropyl)cyclopropyl]acetamide

• ChemBase ID: 821701
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CC1)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CC1(CC1)NC(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H31N3O2/c1-15(2)14-22(7-8-22)24-20(26)13-19-21(27)23-9-10-25(19)18-11-16-5-3-4-6-17(16)12-18/h3-6,15,18-19H,7-14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: CYAMKBHEQYGNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[1-(2-methylpropyl)cyclopropyl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[1-(2-methylpropyl)cyclopropyl]acetamide
• Synonyms: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-(1-isobutylcyclopropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85221714
• LogD (pH = 7.4): 2.2220051
• Log P: 2.3700883
• Molar Refractivity: 105.9412 cm^3
• Polarizability: 41.393353 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -3.93
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6