8-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 719748
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: C12CN(C(=O)CCSc3cc4c(OCCO4)cc3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H23N3O4S/c22-17(21-7-6-20-5-4-19-18(23)14(20)12-21)3-10-26-13-1-2-15-16(11-13)25-9-8-24-15/h1-2,11,14H,3-10,12H2,(H,19,23)
• InChIKey: BHIQRHSEGDHYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.85528
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.055225253
• LogD (pH = 7.4): 0.1471823
• Log P: 0.14849076
• Molar Refractivity: 98.853 cm^3
• Polarizability: 38.625626 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -3.64
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4