(4aS,7aR)-1-[(2,6-dimethoxyphenyl)methyl]-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 588299
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1c(OC)cccc1OC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(OC)cccc1OC
• InChI: InChI=1S/C18H26N2O5S/c1-4-18(21)20-9-8-19(14-11-26(22,23)12-15(14)20)10-13-16(24-2)6-5-7-17(13)25-3/h5-7,14-15H,4,8-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: MFYXNMCPTHAQPI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(2,6-dimethoxyphenyl)methyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(2,6-dimethoxyphenyl)methyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(2,6-dimethoxybenzyl)-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.13239704
• LogD (pH = 7.4): 0.15346543
• Log P: 0.15374076
• Molar Refractivity: 97.4175 cm^3
• Polarizability: 39.27655 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.82
• LOG S: -2.69
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5