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

• ChemBase ID: 408157
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: C(=O)(C(=O)N1CC2N(CC1)CCNC2=O)c1n(ccc1)C
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C14H18N4O3/c1-16-5-2-3-10(16)12(19)14(21)18-8-7-17-6-4-15-13(20)11(17)9-18/h2-3,5,11H,4,6-9H2,1H3,(H,15,20)
• InChIKey: ZMRAFXHPOBSOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrrol-2-yl)-2-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethane-1,2-dione
• IUPAC Traditional name: 1-(1-methylpyrrol-2-yl)-2-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethane-1,2-dione
• Synonyms: 8-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.894181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.87609327
• LogD (pH = 7.4): -0.86343795
• Log P: -0.86327404
• Molar Refractivity: 76.0342 cm^3
• Polarizability: 28.975925 Å^3
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.18
• LOG S: -2.47
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 2