1-(3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 384417
• Molecular Formular: C15H23N5O3
• Molecular Mass: 321.37482
• Monoisotopic Mass: 321.18008962
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H23N5O3/c1-17-6-7-18-8-9-20(11-12(18)10-17)14(22)3-5-19-4-2-13(21)16-15(19)23/h2,4,12H,3,5-11H2,1H3,(H,16,21,23)
• InChIKey: ONWFWOABPMMROP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-(3-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• Synonyms: 1-[3-(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)-3-oxopropyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.767838
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8826377
• LogD (pH = 7.4): -2.1361537
• Log P: -1.6231393
• Molar Refractivity: 85.036 cm^3
• Polarizability: 32.668613 Å^3
• Polar Surface Area: 76.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.48
• LOG S: -2.44
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 3