(4aR,7aS)-1-(pyridin-4-ylmethyl)-4-[2-(pyrrolidin-1-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 859388
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN3CCCC3)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1)CN1CCCC1
• InChI: InChI=1S/C18H26N4O3S/c23-18(12-20-7-1-2-8-20)22-10-9-21(11-15-3-5-19-6-4-15)16-13-26(24,25)14-17(16)22/h3-6,16-17H,1-2,7-14H2/t16-,17+/m1/s1
• InChIKey: TXKQQMDSHXCPTJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(pyridin-4-ylmethyl)-4-[2-(pyrrolidin-1-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(pyridin-4-ylmethyl)-4-[2-(pyrrolidin-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(4-pyridinylmethyl)-4-(1-pyrrolidinylacetyl)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): -1.8255477
• LogD (pH = 7.4): -1.1697907
• Log P: -1.151829
• 摩尔折射率: 98.6773 cm^3
• 极化性: 39.64141 Å^3
• 极化表面积: 73.82 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: -0.23
• LOG S: -1.77
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4