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

• ChemBase编号: 477312
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3c[nH]c4c3cccc4)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H27N3O3S/c1-2-9-22-10-11-23(19-14-27(25,26)13-18(19)22)20(24)8-7-15-12-21-17-6-4-3-5-16(15)17/h3-6,12,18-19,21H,2,7-11,13-14H2,1H3/t18-,19+/m1/s1
• InChIKey: YRUFWRMLDWQJHV-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98937875
• LogD (pH = 7.4): 1.2953715
• Log P: 1.3010751
• 摩尔折射率: 104.9336 cm^3
• 极化性: 43.075302 Å^3
• 极化表面积: 73.48 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: 2.18
• LOG S: -3.9
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 5