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

• ChemBase编号: 589257
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N3CCCC3)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)N1CCCC1
• InChI: InChI=1S/C15H21N5O3S/c21-15(18-6-1-2-7-18)20-9-8-19(14-16-4-3-5-17-14)12-10-24(22,23)11-13(12)20/h3-5,12-13H,1-2,6-11H2/t12-,13+/m1/s1
• InChIKey: VDQFGCNUQGYESK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(pyrimidin-2-yl)-4-(pyrrolidine-1-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(pyrimidin-2-yl)-4-(pyrrolidine-1-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-pyrimidin-2-yl-4-(pyrrolidin-1-ylcarbonyl)octahydrothieno[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): -0.7917419
• LogD (pH = 7.4): -0.78994864
• Log P: -0.78992575
• 摩尔折射率: 88.3715 cm^3
• 极化性: 34.378777 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: 0.63
• LOG S: -2.3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 1