1-(2,3-dihydro-1H-indol-1-yl)-2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethane-1,2-dione

• ChemBase ID: 832904
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(=O)C(=O)N2CC3C(=O)N(CCN3CC2)C)c2c(CC1)cccc2
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)C(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C18H22N4O3/c1-19-8-9-20-10-11-21(12-15(20)16(19)23)17(24)18(25)22-7-6-13-4-2-3-5-14(13)22/h2-5,15H,6-12H2,1H3
• InChIKey: WCOMUJYDIIBFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indol-1-yl)-2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethane-1,2-dione
• IUPAC Traditional name: 1-(2,3-dihydroindol-1-yl)-2-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazin-2-yl}ethane-1,2-dione
• Synonyms: 8-[2,3-dihydro-1H-indol-1-yl(oxo)acetyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.707388
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.319067
• LogD (pH = 7.4): -0.27966797
• Log P: -0.27914184
• Molar Refractivity: 92.2836 cm^3
• Polarizability: 35.409492 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.12
• LOG S: -3.51
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 1