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

• ChemBase编号: 821457
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCn3nnc4c3cccc4)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C17H23N5O3S/c1-2-20-9-10-21(16-12-26(24,25)11-15(16)20)17(23)7-8-22-14-6-4-3-5-13(14)18-19-22/h3-6,15-16H,2,7-12H2,1H3/t15-,16+/m1/s1
• InChIKey: KLGDLZNPVQHKIS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(1,2,3-benzotriazol-1-yl)propanoyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-4-ethyloctahydrothieno[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): -0.41435778
• LogD (pH = 7.4): -0.23858936
• Log P: -0.23581772
• 摩尔折射率: 107.4146 cm^3
• 极化性: 39.496353 Å^3
• 极化表面积: 88.4 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: 0.85
• LOG S: -2.68
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 4