8-{3-azaspiro[5.5]undecan-9-yl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 498082
• Molecular Formular: C17H30N4O
• Molecular Mass: 306.4463
• Monoisotopic Mass: 306.2419616
• SMILES: C12CN(C3CCC4(CC3)CCNCC4)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H30N4O/c22-16-15-13-21(12-11-20(15)10-9-19-16)14-1-3-17(4-2-14)5-7-18-8-6-17/h14-15,18H,1-13H2,(H,19,22)
• InChIKey: KBDKZFPQTQOJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{3-azaspiro[5.5]undecan-9-yl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-{3-azaspiro[5.5]undecan-9-yl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-(3-azaspiro[5.5]undec-9-yl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356826
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.596128
• LogD (pH = 7.4): -3.3491082
• Log P: 0.21882966
• Molar Refractivity: 87.8861 cm^3
• Polarizability: 34.913185 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -2.7
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 1