(4aS,7aR)-1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 445195
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3nc(no3)c3cnccc3)CCN[C@@H]2C1
• Canonical SMILES: O=C(N1CCN[C@H]2[C@@H]1CS(=O)(=O)C2)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H19N5O4S/c22-15(21-7-6-18-12-9-26(23,24)10-13(12)21)4-3-14-19-16(20-25-14)11-2-1-5-17-8-11/h1-2,5,8,12-13,18H,3-4,6-7,9-10H2/t12-,13+/m1/s1
• InChIKey: FUMLAFOUWOJUFT-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8806854
• LogD (pH = 7.4): -1.1723285
• Log P: -1.1492301
• 摩尔折射率: 102.5755 cm^3
• 极化性: 36.94671 Å^3
• 极化表面积: 118.29 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: 8
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.16
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 4