(4aS,7aR)-1-(1H-imidazol-2-ylmethyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 764849
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1ncc[nH]1
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1[nH]ccn1)C
• InChI: InChI=1S/C15H24N4O2S/c1-12(2)3-6-18-7-8-19(9-15-16-4-5-17-15)14-11-22(20,21)10-13(14)18/h3-5,13-14H,6-11H2,1-2H3,(H,16,17)/t13-,14+/m1/s1
• InChIKey: CCEJOPIHGCITTE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1H-imidazol-2-ylmethyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1H-imidazol-2-ylmethyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1H-imidazol-2-ylmethyl)-4-(3-methyl-2-buten-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.618167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1864763
• LogD (pH = 7.4): -0.17974441
• Log P: -0.14240438
• 摩尔折射率: 86.993 cm^3
• 极化性: 34.7758 Å^3
• 极化表面积: 69.3 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.22
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4