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

• ChemBase编号: 625306
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3c([nH]c4c3c(ccc4C)C)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H29N3O3S/c1-5-23-8-9-24(18-12-28(26,27)11-17(18)23)19(25)10-16-15(4)22-21-14(3)7-6-13(2)20(16)21/h6-7,17-18,22H,5,8-12H2,1-4H3/t17-,18+/m1/s1
• InChIKey: CMJICTQBVOWLPN-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.96477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3782377
• LogD (pH = 7.4): 1.557548
• Log P: 1.5603882
• 摩尔折射率: 111.0407 cm^3
• 极化性: 44.68117 Å^3
• 极化表面积: 73.48 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.29
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3