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

• ChemBase编号: 520367
• 分子式: C15H21N5O4S2
• 平均质量: 399.48834
• 单一同位素质量: 399.10349618
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)C(=O)CSc1n(cnn1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1)CSc1nncn1C
• InChI: InChI=1S/C15H21N5O4S2/c1-18-9-16-17-15(18)25-6-13(21)19-4-5-20(14(22)10-2-3-10)12-8-26(23,24)7-11(12)19/h9-12H,2-8H2,1H3/t11-,12+/m0/s1
• InChIKey: ZQZZFIBLDNFYDF-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}-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)thio]acetyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 18.664297
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.128897
• LogD (pH = 7.4): -2.1287742
• Log P: -2.1287727
• 摩尔折射率: 96.8684 cm^3
• 极化性: 37.79335 Å^3
• 极化表面积: 105.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.91
• LOG S: -2.65
• 极化表面积: 105.47 Å^2
• 可自由旋转的化学键: 4