8-(1,4-dithiepan-6-yl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 684044
• Molecular Formular: C12H21N3OS2
• Molecular Mass: 287.44464
• Monoisotopic Mass: 287.11260431
• SMILES: C12CN(C3CSCCSC3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C1CSCCSC1
• InChI: InChI=1S/C12H21N3OS2/c16-12-11-7-15(4-3-14(11)2-1-13-12)10-8-17-5-6-18-9-10/h10-11H,1-9H2,(H,13,16)
• InChIKey: FSAAKMQADJMREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,4-dithiepan-6-yl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(1,4-dithiepan-6-yl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-(1,4-dithiepan-6-yl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3413515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4014654
• LogD (pH = 7.4): -0.6594472
• Log P: -0.07395331
• Molar Refractivity: 78.9774 cm^3
• Polarizability: 31.035938 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.09
• LOG S: -2.23
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1