(4aR,7aS)-1-ethyl-4-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 395381
• 分子式: C17H32N4O3S
• 平均质量: 372.52598
• 单一同位素质量: 372.2195119
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN(C3CCN(CC3)C)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C17H32N4O3S/c1-4-20-9-10-21(16-13-25(23,24)12-15(16)20)17(22)11-19(3)14-5-7-18(2)8-6-14/h14-16H,4-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: DHGKICRDNQXHPD-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.2811832
• LogD (pH = 7.4): -3.5238314
• Log P: -1.6808131
• 摩尔折射率: 98.8803 cm^3
• 极化性: 39.837456 Å^3
• 极化表面积: 64.17 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: 0.09
• LOG S: -3.3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4