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

• ChemBase编号: 343423
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)OCC(C)(C)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)OCC(C)(C)C
• InChI: InChI=1S/C18H27N3O4S/c1-18(2,3)13-25-17(22)21-8-7-20(10-14-5-4-6-19-9-14)15-11-26(23,24)12-16(15)21/h4-6,9,15-16H,7-8,10-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: YFLOGXRJYGWZLX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl (4aS,7aR)-6,6-dioxo-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl (4aS,7aR)-6,6-dioxo-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: 2,2-dimethylpropyl (4aS*,7aR*)-4-(3-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7552519
• LogD (pH = 7.4): 0.7919813
• Log P: 0.79247016
• 摩尔折射率: 97.4732 cm^3
• 极化性: 39.550106 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.95
• LOG S: -0.48
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5