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

• ChemBase编号: 638455
• 分子式: C14H17N5O2S2
• 平均质量: 351.44708
• 单一同位素质量: 351.08236681
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1nccs1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2c1ncccn1)Cc1nccs1
• InChI: InChI=1S/C14H17N5O2S2/c20-23(21)9-11-12(10-23)19(14-16-2-1-3-17-14)6-5-18(11)8-13-15-4-7-22-13/h1-4,7,11-12H,5-6,8-10H2/t11-,12+/m0/s1
• InChIKey: IQHCNBFIOGRJSM-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(pyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(pyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)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): -0.08522997
• LogD (pH = 7.4): -0.08005811
• Log P: -0.07999179
• 摩尔折射率: 87.2372 cm^3
• 极化性: 34.27521 Å^3
• 极化表面积: 79.29 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: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.38
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3