(4aR,7aS)-1-cyclopropanecarbonyl-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 719715
• 分子式: C14H21N5O3S
• 平均质量: 339.41324
• 单一同位素质量: 339.13651056
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1n(cnn1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nncn1C)C1CC1
• InChI: InChI=1S/C14H21N5O3S/c1-17-9-15-16-13(17)6-18-4-5-19(14(20)10-2-3-10)12-8-23(21,22)7-11(12)18/h9-12H,2-8H2,1H3/t11-,12+/m0/s1
• InChIKey: TXXHULLRCFOEDA-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]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): -2.235091
• LogD (pH = 7.4): -2.2337525
• Log P: -2.2337356
• 摩尔折射率: 84.6581 cm^3
• 极化性: 33.118954 Å^3
• 极化表面积: 88.4 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: -0.79
• LOG S: -2.31
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3