(4aS,7aR)-1-[(3E)-pent-3-enoyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 615511
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C/C=C/C)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: C/C=C/CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C17H23N3O3S/c1-2-3-7-17(21)20-10-9-19(11-14-6-4-5-8-18-14)15-12-24(22,23)13-16(15)20/h2-6,8,15-16H,7,9-13H2,1H3/b3-2+/t15-,16+/m1/s1
• InChIKey: QAYAIYQJDRETOJ-VNHAASDWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3E)-pent-3-enoyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3E)-pent-3-enoyl]-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3E)-3-pentenoyl]-4-(2-pyridinylmethyl)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): -0.16557871
• LogD (pH = 7.4): -0.14023493
• Log P: -0.13990158
• 摩尔折射率: 92.1306 cm^3
• 极化性: 36.752777 Å^3
• 极化表面积: 70.58 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: 0.44
• LOG S: -0.82
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4