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

• ChemBase编号: 415191
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H23N5O4S/c1-10-17-14(19-18-10)4-5-15(22)20-6-7-21(16(23)11-2-3-11)13-9-26(24,25)8-12(13)20/h11-13H,2-9H2,1H3,(H,17,18,19)/t12-,13+/m0/s1
• InChIKey: YOJPFZWLLPDJCN-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 116.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.131255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4794369
• LogD (pH = 7.4): -1.4864117
• Log P: -1.47864
• 摩尔折射率: 93.1562 cm^3
• 极化性: 36.532906 Å^3

Provided by Chembridge

• 极化表面积: 116.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.89