(4aS,7aR)-1-(3-ethoxypropanoyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 785103
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCOCC)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: CCOCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C17H25N3O4S/c1-2-24-10-5-17(21)20-9-8-19(11-14-3-6-18-7-4-14)15-12-25(22,23)13-16(15)20/h3-4,6-7,15-16H,2,5,8-13H2,1H3/t15-,16+/m1/s1
• InChIKey: MXMYFDNKTHPGKD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-ethoxypropanoyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-ethoxypropanoyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-ethoxypropanoyl)-4-(4-pyridinylmethyl)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): -1.0990868
• LogD (pH = 7.4): -1.0303746
• Log P: -1.0294259
• 摩尔折射率: 93.6087 cm^3
• 极化性: 37.716267 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.37
• LOG S: -1.57
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6