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

• ChemBase ID: 510450
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C16H22N2O4S/c1-12(19)18-7-6-17(15-10-23(20,21)11-16(15)18)9-13-4-3-5-14(8-13)22-2/h3-5,8,15-16H,6-7,9-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: TVDQOEBPTQJNAS-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-acetyl-4-[(3-methoxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-acetyl-4-[(3-methoxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-acetyl-4-(3-methoxybenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.46859494
• LogD (pH = 7.4): -0.39022037
• Log P: -0.38912383
• Molar Refractivity: 86.3274 cm^3
• Polarizability: 34.90247 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.5
• LOG S: -2.1
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3