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

• ChemBase编号: 705989
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc[nH]c3)CCN2Cc2ccccc2)C1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H22N4O2S/c22-24(23)11-16-17(12-24)21(10-15-8-18-13-19-15)7-6-20(16)9-14-4-2-1-3-5-14/h1-5,8,13,16-17H,6-7,9-12H2,(H,18,19)/t16-,17+/m1/s1
• InChIKey: LZZGYVRGYNLKRT-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-(1H-imidazol-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-(1H-imidazol-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-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): -0.8919038
• LogD (pH = 7.4): 0.18507975
• Log P: 0.22912809
• 摩尔折射率: 92.6382 cm^3
• 极化性: 37.23643 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: -0.43
• LOG S: -0.35
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4