(4aS,7aR)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 419998
• 分子式: C13H20ClN5O3S
• 平均质量: 361.8476
• 单一同位素质量: 361.09753821
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3nc(n[nH]3)Cl)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C13H20ClN5O3S/c1-2-18-5-6-19(10-8-23(21,22)7-9(10)18)12(20)4-3-11-15-13(14)17-16-11/h9-10H,2-8H2,1H3,(H,15,16,17)/t9-,10+/m1/s1
• InChIKey: JFUKDSVMVKWMMP-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-ethyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 8.375852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1074816
• LogD (pH = 7.4): -0.9737034
• Log P: -0.928384
• 摩尔折射率: 87.1086 cm^3
• 极化性: 34.147224 Å^3
• 极化表面积: 99.26 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: 1
• Log P: 0.13
• LOG S: -3.26
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4