(4aR,7aS)-1-{2-[4-(propan-2-yl)piperidin-1-yl]pyrimidin-4-yl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 824742
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCC(CC4)C(C)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CC(C1CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C18H29N5O2S/c1-13(2)14-4-8-22(9-5-14)18-20-6-3-17(21-18)23-10-7-19-15-11-26(24,25)12-16(15)23/h3,6,13-16,19H,4-5,7-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: VSSSIKIQRHYCBU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{2-[4-(propan-2-yl)piperidin-1-yl]pyrimidin-4-yl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(4-isopropylpiperidin-1-yl)pyrimidin-4-yl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[2-(4-isopropylpiperidin-1-yl)pyrimidin-4-yl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.73342925
• LogD (pH = 7.4): 1.4193164
• Log P: 1.6520023
• 摩尔折射率: 103.3768 cm^3
• 极化性: 40.13138 Å^3
• 极化表面积: 78.43 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: 2.14
• LOG S: -2.79
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3