N-(3-{6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-3-oxopropyl)-4-methylbenzamide

• ChemBase ID: 831048
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)CCNC(=O)c1ccc(cc1)C
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H22N4O4/c1-12-2-4-13(5-3-12)17(25)19-7-6-15(23)21-8-9-22-14(11-21)18(26)20-10-16(22)24/h2-5,14H,6-11H2,1H3,(H,19,25)(H,20,26)
• InChIKey: YZBQNEKTLINZHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-3-oxopropyl)-4-methylbenzamide
• IUPAC Traditional name: N-(3-{6,9-dioxo-hexahydropyrazino[1,2-a]piperazin-2-yl}-3-oxopropyl)-4-methylbenzamide
• Synonyms: N-[3-(6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)-3-oxopropyl]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.092505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2015961
• LogD (pH = 7.4): -1.201673
• Log P: -1.2015948
• Molar Refractivity: 93.7849 cm^3
• Polarizability: 35.597263 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.43
• LOG S: -2.18
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 4