(4aS,7aR)-1-(1H-indole-5-carbonyl)-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 335726
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c([nH]cc4)cc3)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H21N3O4S/c1-2-17(22)20-7-8-21(16-11-26(24,25)10-15(16)20)18(23)13-3-4-14-12(9-13)5-6-19-14/h3-6,9,15-16,19H,2,7-8,10-11H2,1H3/t15-,16+/m1/s1
• InChIKey: UGVRNXVSBFUFQR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1H-indole-5-carbonyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1H-indole-5-carbonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1H-indol-5-ylcarbonyl)-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 15.913173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.075559326
• LogD (pH = 7.4): -0.07555906
• Log P: -0.07555906
• 摩尔折射率: 95.9067 cm^3
• 极化性: 38.88467 Å^3
• 极化表面积: 90.55 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: 1
• Log P: -0.46
• LOG S: -2.85
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 2