(4aR,7aS)-1-methyl-4-[2-(1-methyl-1H-indol-3-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 831373
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cn(c4c3cccc4)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H23N3O3S/c1-19-7-8-21(17-12-25(23,24)11-16(17)19)18(22)9-13-10-20(2)15-6-4-3-5-14(13)15/h3-6,10,16-17H,7-9,11-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: VXWGPGMWYYAQIL-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08948194
• LogD (pH = 7.4): 0.19925675
• Log P: 0.2008522
• 摩尔折射率: 95.9567 cm^3
• 极化性: 39.31107 Å^3
• 极化表面积: 62.62 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.7
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2