(4aS,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 862812
• 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)c3ncccc3)CCN([C@H]2C1)Cc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C16H19N5O4S/c1-11-18-19-15(25-11)8-20-6-7-21(14-10-26(23,24)9-13(14)20)16(22)12-4-2-3-5-17-12/h2-5,13-14H,6-10H2,1H3/t13-,14+/m0/s1
• InChIKey: MKLZRJZEFXJALJ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.0328825
• LogD (pH = 7.4): -2.0314476
• Log P: -2.0314293
• 摩尔折射率: 92.6991 cm^3
• 极化性: 36.019894 Å^3
• 极化表面积: 109.5 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: 8
• 质子供体: 0
• Log P: -0.93
• LOG S: -2.47
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 3