8-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 862352
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 345.13247072
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O5/c21-15(4-2-11-1-3-13-14(7-11)25-10-24-13)19-5-6-20-12(9-19)17(23)18-8-16(20)22/h1,3,7,12H,2,4-6,8-10H2,(H,18,23)
• InChIKey: HDPLSKZAMDBJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[3-(1,3-benzodioxol-5-yl)propanoyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.105154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7987793
• LogD (pH = 7.4): -0.7988541
• Log P: -0.79877824
• Molar Refractivity: 85.6601 cm^3
• Polarizability: 33.49209 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.02
• LOG S: -3.04
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 3