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

• ChemBase编号: 504357
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]ccc3)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)c1ccc[nH]1
• InChI: InChI=1S/C17H20N4O3S/c22-17(14-5-3-7-19-14)21-9-8-20(10-13-4-1-2-6-18-13)15-11-25(23,24)12-16(15)21/h1-7,15-16,19H,8-12H2/t15-,16+/m1/s1
• InChIKey: YEDUUTXHRWSTRV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(pyridin-2-ylmethyl)-4-(1H-pyrrole-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(pyridin-2-ylmethyl)-4-(1H-pyrrole-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-pyridinylmethyl)-4-(1H-pyrrol-2-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.748901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53733325
• LogD (pH = 7.4): -0.5139011
• Log P: -0.51359344
• 摩尔折射率: 92.4919 cm^3
• 极化性: 36.74042 Å^3
• 极化表面积: 86.37 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: 5
• 质子供体: 1
• Log P: -2.02
• LOG S: -0.11
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3