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

• ChemBase编号: 570701
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(nn(c2c1cc(cc2)C)C)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)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C17H22N4O3S/c1-11-4-5-13-12(8-11)16(18-20(13)3)17(22)21-7-6-19(2)14-9-25(23,24)10-15(14)21/h4-5,8,14-15H,6-7,9-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: BQCDVINTNQJFNQ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15997832
• LogD (pH = 7.4): 0.24308895
• Log P: 0.24425842
• 摩尔折射率: 105.8224 cm^3
• 极化性: 38.155334 Å^3
• 极化表面积: 75.51 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: 0
• Log P: -0.32
• LOG S: -2.88
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1