(4aS,7aR)-1-[2-(5-acetylthiophen-3-yl)acetyl]-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 719865
• 分子式: C16H22N2O4S2
• 平均质量: 370.48688
• 单一同位素质量: 370.10209919
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cc(sc3)C(=O)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H22N2O4S2/c1-3-17-4-5-18(14-10-24(21,22)9-13(14)17)16(20)7-12-6-15(11(2)19)23-8-12/h6,8,13-14H,3-5,7,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: LGQLKZOOWQXOMZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(5-acetylthiophen-3-yl)acetyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(5-acetylthiophen-3-yl)acetyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-(4-{2-[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33401048
• LogD (pH = 7.4): -0.29477292
• Log P: -0.294249
• 摩尔折射率: 92.0148 cm^3
• 极化性: 36.68706 Å^3
• 极化表面积: 74.76 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: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.42
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4