(4aR,7aS)-1-(2-methoxyethyl)-4-[4-(thiophen-2-yl)butanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 844063
• 分子式: C17H26N2O4S2
• 平均质量: 386.52934
• 单一同位素质量: 386.13339932
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCc3sccc3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C17H26N2O4S2/c1-23-10-9-18-7-8-19(16-13-25(21,22)12-15(16)18)17(20)6-2-4-14-5-3-11-24-14/h3,5,11,15-16H,2,4,6-10,12-13H2,1H3/t15-,16+/m1/s1
• InChIKey: YMBVIDVOGNEBEF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-[4-(thiophen-2-yl)butanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-[4-(thiophen-2-yl)butanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-[4-(2-thienyl)butanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.53231144
• LogD (pH = 7.4): 0.6320257
• Log P: 0.63345736
• 摩尔折射率: 97.2629 cm^3
• 极化性: 39.131905 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.89
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7