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

• ChemBase ID: 492047
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(c(cc1)OC)OC)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H28N2O4S/c1-4-7-19-8-9-20(16-13-25(21,22)12-15(16)19)11-14-5-6-17(23-2)18(10-14)24-3/h5-6,10,15-16H,4,7-9,11-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: ZYLITOAVZKCOJE-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.003326332
• LogD (pH = 7.4): 1.0459715
• Log P: 1.1056409
• Molar Refractivity: 97.792 cm^3
• Polarizability: 39.556164 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.15
• LOG S: -1.86
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6