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

• ChemBase编号: 430764
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cocc3)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)c1cocc1
• InChI: InChI=1S/C17H19N3O4S/c21-17(14-3-7-24-10-14)20-6-5-19(9-13-2-1-4-18-8-13)15-11-25(22,23)12-16(15)20/h1-4,7-8,10,15-16H,5-6,9,11-12H2/t15-,16+/m1/s1
• InChIKey: WWICHCFBZINWJC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(furan-3-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(furan-3-carbonyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-furoyl)-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): -0.4829696
• LogD (pH = 7.4): -0.45507255
• Log P: -0.45470503
• 摩尔折射率: 90.8912 cm^3
• 极化性: 35.926765 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 0
• Log P: -0.38
• LOG S: -1.52
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3