8-{3-[5-(thiophen-2-yl)furan-2-yl]propanoyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 541499
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: C12CN(C(=O)CCc3oc(c4sccc4)cc3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C18H21N3O3S/c22-17(21-10-9-20-8-7-19-18(23)14(20)12-21)6-4-13-3-5-15(24-13)16-2-1-11-25-16/h1-3,5,11,14H,4,6-10,12H2,(H,19,23)
• InChIKey: XNIDXZFAKCLFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{3-[5-(thiophen-2-yl)furan-2-yl]propanoyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-{3-[5-(thiophen-2-yl)furan-2-yl]propanoyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-{3-[5-(2-thienyl)-2-furyl]propanoyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63368803
• LogD (pH = 7.4): 0.72564507
• Log P: 0.7269537
• Molar Refractivity: 94.6606 cm^3
• Polarizability: 37.725014 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.81
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 4