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

• ChemBase编号: 483241
• 分子式: C16H22N2O5S
• 平均质量: 354.42128
• 单一同位素质量: 354.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COc3cc(OC)ccc3)CCN([C@@H]2C1)C
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C16H22N2O5S/c1-17-6-7-18(15-11-24(20,21)10-14(15)17)16(19)9-23-13-5-3-4-12(8-13)22-2/h3-5,8,14-15H,6-7,9-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: ZMJSLONLZDEEJM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3-methoxyphenoxy)acetyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3-methoxyphenoxy)acetyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-methoxyphenoxy)acetyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 16.516972
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6861631
• LogD (pH = 7.4): -0.5979424
• Log P: -0.59669334
• 摩尔折射率: 87.6769 cm^3
• 极化性: 35.61633 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.2
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4