(4aS,7aR)-1-butanoyl-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 524583
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCC)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: CCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C16H23N3O3S/c1-2-5-16(20)19-9-8-18(10-13-6-3-4-7-17-13)14-11-23(21,22)12-15(14)19/h3-4,6-7,14-15H,2,5,8-12H2,1H3/t14-,15+/m1/s1
• InChIKey: BMGXXNZMERPFPT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-butanoyl-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-butanoyl-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-butyryl-4-(2-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): -0.24776451
• LogD (pH = 7.4): -0.22287579
• Log P: -0.22254857
• 摩尔折射率: 86.413 cm^3
• 极化性: 35.162167 Å^3
• 极化表面积: 70.58 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: 0.15
• LOG S: -1.8
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4