(4aR,7aS)-1-cyclopropanecarbonyl-4-(1H-imidazol-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 677702
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c[nH]cn1)C1CC1
• InChI: InChI=1S/C14H20N4O3S/c19-14(10-1-2-10)18-4-3-17(6-11-5-15-9-16-11)12-7-22(20,21)8-13(12)18/h5,9-10,12-13H,1-4,6-8H2,(H,15,16)/t12-,13+/m0/s1
• InChIKey: JDMIQTXLTKZBAJ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1406121
• LogD (pH = 7.4): -1.5162491
• Log P: -1.4886545
• 摩尔折射率: 79.696 cm^3
• 极化性: 32.200695 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.43
• LOG S: -1.65
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3