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

• ChemBase编号: 626142
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1ncon1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nocn1)C1CCC1
• InChI: InChI=1S/C14H20N4O4S/c19-14(10-2-1-3-10)18-5-4-17(6-13-15-9-22-16-13)11-7-23(20,21)8-12(11)18/h9-12H,1-8H2/t11-,12+/m0/s1
• InChIKey: MXJSKYIJVUKYCY-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(1,2,4-oxadiazol-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(1,2,4-oxadiazol-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(1,2,4-oxadiazol-3-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7246207
• LogD (pH = 7.4): -0.72433716
• Log P: -0.7243335
• 摩尔折射率: 81.9912 cm^3
• 极化性: 32.41809 Å^3
• 极化表面积: 96.61 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: 7
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.91
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3