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

• ChemBase编号: 568654
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)C)n[nH]c2c1CCCC2
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C15H22N4O3S/c1-18-6-7-19(13-9-23(21,22)8-12(13)18)15(20)14-10-4-2-3-5-11(10)16-17-14/h12-13H,2-9H2,1H3,(H,16,17)/t12-,13+/m1/s1
• InChIKey: BZJVOYSPRXYBDO-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.925608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25682044
• LogD (pH = 7.4): -0.19619945
• Log P: -0.19536905
• 摩尔折射率: 86.7512 cm^3
• 极化性: 33.678623 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.37
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1