8-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 713256
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: C12CN(C(=O)Cc3c4c(oc3)cc(c(c4)Cl)C)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C18H20ClN3O3/c1-11-6-16-13(8-14(11)19)12(10-25-16)7-17(23)22-5-4-21-3-2-20-18(24)15(21)9-22/h6,8,10,15H,2-5,7,9H2,1H3,(H,20,24)
• InChIKey: JYRJGDZRHBTUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.435449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2273494
• LogD (pH = 7.4): 1.3091108
• Log P: 1.3102608
• Molar Refractivity: 94.2982 cm^3
• Polarizability: 37.40969 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -3.15
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 2