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

• ChemBase编号: 433082
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)COC
• InChI: InChI=1S/C17H28N4O4S/c1-4-5-21-13(2)14(8-18-21)9-19-6-7-20(17(22)10-25-3)16-12-26(23,24)11-15(16)19/h8,15-16H,4-7,9-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: MKBVHIBMQZGPTE-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.766748
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.93773955
• LogD (pH = 7.4): -0.8993346
• Log P: -0.89882237
• 摩尔折射率: 109.6433 cm^3
• 极化性: 38.97653 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.23
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6