8-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 736010
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1n(ccn1)CCOC)C
• Canonical SMILES: COCCn1ccnc1CN1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C15H25N5O2/c1-17-5-7-19-8-6-18(11-13(19)15(17)21)12-14-16-3-4-20(14)9-10-22-2/h3-4,13H,5-12H2,1-2H3
• InChIKey: FAURLKRSZNNQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.985476
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4364545
• LogD (pH = 7.4): -1.0723703
• Log P: -0.9480167
• Molar Refractivity: 84.3493 cm^3
• Polarizability: 32.67347 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.03
• LOG S: -2.78
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 5