(4aR,7aS)-1-methyl-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 822922
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C18H22N4O3S/c1-12-16(20-17(19-12)13-6-4-3-5-7-13)18(23)22-9-8-21(2)14-10-26(24,25)11-15(14)22/h3-7,14-15H,8-11H2,1-2H3,(H,19,20)/t14-,15+/m1/s1
• InChIKey: RRHNJDALXUYPMS-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31241348
• LogD (pH = 7.4): 0.3886369
• Log P: 0.38996065
• 摩尔折射率: 108.7562 cm^3
• 极化性: 39.16326 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2
• 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: -2.59
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2