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

• ChemBase编号: 713026
• 分子式: C16H29N3O4S
• 平均质量: 359.48416
• 单一同位素质量: 359.18787742
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CC(=O)N1CCCCC1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)N1CCCCC1
• InChI: InChI=1S/C16H29N3O4S/c1-23-10-9-17-7-8-19(15-13-24(21,22)12-14(15)17)11-16(20)18-5-3-2-4-6-18/h14-15H,2-13H2,1H3/t14-,15+/m1/s1
• InChIKey: JFGXYROSTNRHPN-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5990739
• LogD (pH = 7.4): -1.2674317
• Log P: -1.2610365
• 摩尔折射率: 91.8661 cm^3
• 极化性: 37.19321 Å^3
• 极化表面积: 70.16 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: 0
• Log P: -0.3
• LOG S: -2.88
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5