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

• ChemBase编号: 726068
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N3CCCCC3)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)N1CCCCC1
• InChI: InChI=1S/C16H23N5O3S/c22-16(19-7-2-1-3-8-19)21-10-9-20(15-17-5-4-6-18-15)13-11-25(23,24)12-14(13)21/h4-6,13-14H,1-3,7-12H2/t13-,14+/m1/s1
• InChIKey: HNZZAHHQCZPJDR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(piperidine-1-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(piperidine-1-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(piperidin-1-ylcarbonyl)-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3471735
• LogD (pH = 7.4): -0.34537998
• Log P: -0.34535706
• 摩尔折射率: 92.9725 cm^3
• 极化性: 36.206196 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.88
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 1