(4aR,7aS)-1-ethyl-4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 836948
• 分子式: C19H23N5O3S
• 平均质量: 401.48262
• 单一同位素质量: 401.15216062
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc(nc3)c3cnccc3)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C19H23N5O3S/c1-3-23-7-8-24(17-12-28(26,27)11-16(17)23)19(25)15-10-21-18(22-13(15)2)14-5-4-6-20-9-14/h4-6,9-10,16-17H,3,7-8,11-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: RKEAVWXYWGTVDV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.47888115
• LogD (pH = 7.4): -0.3767751
• Log P: -0.37533015
• 摩尔折射率: 115.1807 cm^3
• 极化性: 41.52617 Å^3
• 极化表面积: 96.36 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: 7
• 质子供体: 0
• Log P: -0.28
• LOG S: -3.2
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 3