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

• ChemBase编号: 787386
• 分子式: C15H17N5O4S
• 平均质量: 363.39158
• 单一同位素质量: 363.10012505
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncoc3C)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: Cc1ocnc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C15H17N5O4S/c1-10-13(18-9-24-10)14(21)19-5-6-20(15-16-3-2-4-17-15)12-8-25(22,23)7-11(12)19/h2-4,9,11-12H,5-8H2,1H3/t11-,12+/m0/s1
• InChIKey: XDYSKWIPOHGQFX-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-4-pyrimidin-2-yloctahydrothieno[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): -0.92986834
• LogD (pH = 7.4): -0.92807525
• Log P: -0.9280523
• 摩尔折射率: 88.518 cm^3
• 极化性: 33.82485 Å^3
• 极化表面积: 109.5 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: 7
• 质子供体: 0
• Log P: -1.21
• LOG S: -2.13
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 2