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

• ChemBase编号: 768971
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)C(=O)CCC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1)CCC1CC1
• InChI: InChI=1S/C18H23N3O4S/c22-17(7-6-13-4-5-13)20-9-10-21(16-12-26(24,25)11-15(16)20)18(23)14-3-1-2-8-19-14/h1-3,8,13,15-16H,4-7,9-12H2/t15-,16+/m0/s1
• InChIKey: QWONWSTXDDUOGV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-cyclopropylpropanoyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-cyclopropylpropanoyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-cyclopropylpropanoyl)-4-(2-pyridinylcarbonyl)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): -0.29372844
• LogD (pH = 7.4): -0.29371282
• Log P: -0.29371262
• 摩尔折射率: 94.2397 cm^3
• 极化性: 37.647316 Å^3
• 极化表面积: 87.65 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: 5
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.95
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 4