(4aS,7aR)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 383415
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cnc(nc1)NCc1ccccc1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H25N5O2S/c1-23-7-8-24(18-14-27(25,26)13-17(18)23)12-16-10-21-19(22-11-16)20-9-15-5-3-2-4-6-15/h2-6,10-11,17-18H,7-9,12-14H2,1H3,(H,20,21,22)/t17-,18+/m1/s1
• InChIKey: MQHGMYGFFULZGB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N-benzyl-5-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.624545
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.051752076
• LogD (pH = 7.4): 0.48063406
• Log P: 0.49418002
• 摩尔折射率: 107.0097 cm^3
• 极化性: 41.61449 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -1.12
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5