(4aR,7aS)-1-benzyl-4-(4-methyl-1H-imidazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 514321
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc[nH]3)C)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O3S/c1-13-17(20-12-19-13)18(23)22-8-7-21(9-14-5-3-2-4-6-14)15-10-26(24,25)11-16(15)22/h2-6,12,15-16H,7-11H2,1H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: SPRNIKNJNLEQQN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-(4-methyl-1H-imidazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-(5-methyl-3H-imidazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[(4-methyl-1H-imidazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 10.9122715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66652995
• LogD (pH = 7.4): -0.44789487
• Log P: -0.44437686
• 摩尔折射率: 97.9585 cm^3
• 极化性: 38.508343 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: 0.34
• LOG S: -3.53
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3