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

• ChemBase编号: 750126
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3CCCC3)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)C1CCCC1
• InChI: InChI=1S/C18H25N3O3S/c22-18(14-5-1-2-6-14)21-10-9-20(11-15-7-3-4-8-19-15)16-12-25(23,24)13-17(16)21/h3-4,7-8,14,16-17H,1-2,5-6,9-13H2/t16-,17+/m1/s1
• InChIKey: BJRFRBAYAUYSSD-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-cyclopentanecarbonyl-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-cyclopentanecarbonyl-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(cyclopentylcarbonyl)-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): 0.27673367
• LogD (pH = 7.4): 0.30096218
• Log P: 0.30128047
• 摩尔折射率: 93.7863 cm^3
• 极化性: 38.113255 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.05
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3