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

• ChemBase编号: 322769
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc[nH]3)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]cnc1C)C
• InChI: InChI=1S/C15H24N4O3S/c1-10(2)6-18-4-5-19(13-8-23(21,22)7-12(13)18)15(20)14-11(3)16-9-17-14/h9-10,12-13H,4-8H2,1-3H3,(H,16,17)/t12-,13+/m1/s1
• InChIKey: UNVUCPBTZDGJTL-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-methyl-1H-imidazole-5-carbonyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-methyl-3H-imidazole-4-carbonyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-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: 10.912273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4064443
• LogD (pH = 7.4): -0.9341498
• Log P: -0.9245468
• 摩尔折射率: 87.0901 cm^3
• 极化性: 34.472607 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: 0.14
• LOG S: -3.11
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3