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

• ChemBase编号: 486342
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccccc3)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C19H21N3O3S/c23-19(16-6-2-1-3-7-16)22-10-9-21(12-15-5-4-8-20-11-15)17-13-26(24,25)14-18(17)22/h1-8,11,17-18H,9-10,12-14H2/t17-,18+/m1/s1
• InChIKey: JODQLHRSKHPGNJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-benzoyl-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-benzoyl-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-benzoyl-4-(3-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): 0.36569253
• LogD (pH = 7.4): 0.4045312
• Log P: 0.40504944
• 摩尔折射率: 98.3778 cm^3
• 极化性: 38.99857 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: -0.18
• LOG S: -1.76
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3