butyl 8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 585883
• Molecular Formular: C13H25N3O2
• Molecular Mass: 255.3565
• Monoisotopic Mass: 255.19467706
• SMILES: N1(C(=O)OCCCC)CC2N(CC1)CCN(C2)C
• Canonical SMILES: CCCCOC(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C13H25N3O2/c1-3-4-9-18-13(17)16-8-7-15-6-5-14(2)10-12(15)11-16/h12H,3-11H2,1-2H3
• InChIKey: QVWNSYMPCFFNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: butyl 8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• Synonyms: butyl 8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1238973
• LogD (pH = 7.4): 0.59730387
• Log P: 1.1142602
• Molar Refractivity: 71.5269 cm^3
• Polarizability: 28.173874 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -2.24
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4