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

• ChemBase编号: 609975
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2CCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H29N3O2S/c1-16(2)7-9-23-11-12-24(21-15-27(25,26)14-20(21)23)10-8-17-13-22-19-6-4-3-5-18(17)19/h3-7,13,20-22H,8-12,14-15H2,1-2H3/t20-,21+/m1/s1
• InChIKey: HTHNCXPPPCAUFB-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.164532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.003289
• LogD (pH = 7.4): 2.1995244
• Log P: 2.2903223
• 摩尔折射率: 110.5527 cm^3
• 极化性: 44.93836 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.19
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5