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

• ChemBase编号: 609907
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]c4c(c3)cccc4)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H25N3O3S/c1-14(2)7-8-22-9-10-23(19-13-27(25,26)12-18(19)22)20(24)17-11-15-5-3-4-6-16(15)21-17/h3-7,11,18-19,21H,8-10,12-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: QTKRYTWZYJWBJR-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.318674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1890666
• LogD (pH = 7.4): 1.2770087
• Log P: 1.278258
• 摩尔折射率: 106.0043 cm^3
• 极化性: 42.626137 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: 1.18
• LOG S: -3.03
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3