8-(5-methyl-1,3-benzoxazol-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 644184
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)c1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C15H18N4O2/c1-10-2-3-13-11(8-10)17-15(21-13)19-7-6-18-5-4-16-14(20)12(18)9-19/h2-3,8,12H,4-7,9H2,1H3,(H,16,20)
• InChIKey: BBKRULAVALTKEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-methyl-1,3-benzoxazol-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(5-methyl-1,3-benzoxazol-2-yl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-(5-methyl-1,3-benzoxazol-2-yl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.694861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2233238
• LogD (pH = 7.4): 1.4049613
• Log P: 1.4078484
• Molar Refractivity: 78.2961 cm^3
• Polarizability: 30.889322 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.17
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 1