8-{[1-(propan-2-yl)-2,3-dihydro-1H-indol-5-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 642141
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1cc3c(N(CC3)C(C)C)cc1)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1ccc2c(c1)CCN2C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)22-6-5-15-9-14(3-4-16(15)22)11-21-7-8-23-17(12-21)19(25)20-10-18(23)24/h3-4,9,13,17H,5-8,10-12H2,1-2H3,(H,20,25)
• InChIKey: QHRBZFHIZPQKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[1-(propan-2-yl)-2,3-dihydro-1H-indol-5-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-[(1-isopropyl-2,3-dihydroindol-5-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[(1-isopropyl-2,3-dihydro-1H-indol-5-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.417977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9271512
• LogD (pH = 7.4): 0.52988595
• Log P: 0.7179739
• Molar Refractivity: 97.8173 cm^3
• Polarizability: 37.08773 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -3.67
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3