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

• ChemBase编号: 510317
• 分子式: C16H23N7O3S
• 平均质量: 393.46392
• 单一同位素质量: 393.15830863
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCn3ncnc3)CCN([C@@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1)CCCn1cncn1
• InChI: InChI=1S/C16H23N7O3S/c24-16(2-1-3-22-12-18-11-20-22)23-5-4-21(7-13-6-17-10-19-13)14-8-27(25,26)9-15(14)23/h6,10-12,14-15H,1-5,7-9H2,(H,17,19)/t14-,15+/m1/s1
• InChIKey: WRMAEKKGRGRMPB-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.9791698
• LogD (pH = 7.4): -2.3544674
• Log P: -2.3268614
• 摩尔折射率: 109.3276 cm^3
• 极化性: 38.491756 Å^3
• 极化表面积: 117.08 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: 7
• 质子供体: 1
• Log P: -2.35
• LOG S: -1.37
• 极化表面积: 117.08 Å^2
• 可自由旋转的化学键: 6