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

• ChemBase编号: 553284
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cnc(nc3)C)CCN2Cc2ccncc2)C1
• Canonical SMILES: Cc1ncc(cn1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C18H23N5O2S/c1-14-20-8-16(9-21-14)11-23-7-6-22(10-15-2-4-19-5-3-15)17-12-26(24,25)13-18(17)23/h2-5,8-9,17-18H,6-7,10-13H2,1H3/t17-,18+/m1/s1
• InChIKey: IOPKXLNPIGYCRC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-methyl-5-pyrimidinyl)methyl]-4-(4-pyridinylmethyl)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): -0.6989193
• LogD (pH = 7.4): -0.3665368
• Log P: -0.36020622
• 摩尔折射率: 99.3374 cm^3
• 极化性: 39.505596 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.81
• LOG S: 0.43
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4