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

• ChemBase编号: 839395
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cc(OC)ccc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H24N2O5S/c1-24-14-4-2-3-13(9-14)10-17(21)19-6-5-18(7-8-20)15-11-25(22,23)12-16(15)19/h2-4,9,15-16,20H,5-8,10-12H2,1H3/t15-,16+/m1/s1
• InChIKey: JMMVSVQHENUXDW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(3-methoxyphenyl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(3-methoxyphenyl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(3-methoxyphenyl)acetyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0526153
• LogD (pH = 7.4): -0.970513
• Log P: -0.96935916
• 摩尔折射率: 92.729 cm^3
• 极化性: 37.390484 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.48
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5