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

• ChemBase编号: 442410
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CC=C(CC4)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CC1=CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C16H23N5O2S/c1-12-3-7-20(8-4-12)16-18-5-2-15(19-16)21-9-6-17-13-10-24(22,23)11-14(13)21/h2-3,5,13-14,17H,4,6-11H2,1H3/t13-,14+/m0/s1
• InChIKey: KCLQFRVVWTWHQZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(4-methyl-1,2,3,6-tetrahydropyridin-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-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidin-4-yl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[2-(4-methyl-3,6-dihydropyridin-1(2H)-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): -1.6951965
• LogD (pH = 7.4): 0.45147952
• Log P: 0.6707425
• 摩尔折射率: 94.9232 cm^3
• 极化性: 36.214787 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.71
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2