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

• ChemBase编号: 486883
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1c(nc[nH]1)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C16H26N4O2S/c1-12(2)4-5-19-6-7-20(8-14-13(3)17-11-18-14)16-10-23(21,22)9-15(16)19/h4,11,15-16H,5-10H2,1-3H3,(H,17,18)/t15-,16+/m1/s1
• InChIKey: CKPBWNBNFJGAMC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-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-[(5-methyl-3H-imidazol-4-yl)methyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3923647
• LogD (pH = 7.4): -0.22607239
• Log P: -0.16419953
• 摩尔折射率: 92.135 cm^3
• 极化性: 36.53845 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: 0.34
• LOG S: -0.95
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4