(4aS,7aR)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 828023
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cc4c(OCO4)cc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N2O5S/c1-2-5-19-6-7-20(15-11-26(22,23)10-14(15)19)18(21)9-13-3-4-16-17(8-13)25-12-24-16/h3-4,8,14-15H,2,5-7,9-12H2,1H3/t14-,15+/m1/s1
• InChIKey: IVYXICJCJVGVDS-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(1,3-benzodioxol-5-ylacetyl)-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.059631933
• LogD (pH = 7.4): 0.37502578
• Log P: 0.38097796
• Molar Refractivity: 95.013 cm^3
• Polarizability: 38.558918 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.61
• LOG S: -3.35
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4