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

• ChemBase编号: 490797
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c([nH]cc4)cc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C16H19N3O3S/c1-18-6-7-19(15-10-23(21,22)9-14(15)18)16(20)12-2-3-13-11(8-12)4-5-17-13/h2-5,8,14-15,17H,6-7,9-10H2,1H3/t14-,15+/m1/s1
• InChIKey: ADMHTMPBDOYMSK-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.913187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08513542
• LogD (pH = 7.4): -0.00412626
• Log P: -0.002989241
• 摩尔折射率: 87.0086 cm^3
• 极化性: 35.498737 Å^3
• 极化表面积: 73.48 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: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.62
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 1