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

• ChemBase编号: 770102
• 分子式: C15H19N5O2S2
• 平均质量: 365.47366
• 单一同位素质量: 365.09801687
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C15H19N5O2S2/c1-11-14(23-10-18-11)7-19-5-6-20(15-16-3-2-4-17-15)13-9-24(21,22)8-12(13)19/h2-4,10,12-13H,5-9H2,1H3/t12-,13+/m0/s1
• InChIKey: STAKLGHQZIOLBI-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.043742318
• LogD (pH = 7.4): 0.10974171
• Log P: 0.110651344
• 摩尔折射率: 92.2858 cm^3
• 极化性: 36.02281 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
• 质子受体: 7

Provided by Chembridge

• 质子供体: 0
• Log P: 0.61
• LOG S: -1.38
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6