(4aS,7aR)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 790618
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(cc2c(c1)OCCO2)OC)C
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C17H24N2O5S/c1-18-3-4-19(14-11-25(20,21)10-13(14)18)9-12-7-16-17(8-15(12)22-2)24-6-5-23-16/h7-8,13-14H,3-6,9-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: LDNORCVKXHAXRF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.66567564
• LogD (pH = 7.4): -0.11717161
• Log P: -0.10288563
• Molar Refractivity: 93.0136 cm^3
• Polarizability: 37.699696 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.14
• LOG S: -0.76
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 3