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

• ChemBase编号: 391236
• 分子式: C13H18N4O4S
• 平均质量: 326.37142
• 单一同位素质量: 326.10487608
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1ncon1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nocn1)C1CC1
• InChI: InChI=1S/C13H18N4O4S/c18-13(9-1-2-9)17-4-3-16(5-12-14-8-21-15-12)10-6-22(19,20)7-11(10)17/h8-11H,1-7H2/t10-,11+/m0/s1
• InChIKey: SMIYKSYEQSAFPM-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-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-cyclopropanecarbonyl-4-(1,2,4-oxadiazol-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-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): -1.1448596
• LogD (pH = 7.4): -1.1445763
• Log P: -1.1445727
• 摩尔折射率: 77.3902 cm^3
• 极化性: 30.597412 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: -0.66
• LOG S: -2.33
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3