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

• ChemBase编号: 536047
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4[nH]ccc4cc3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C18H23N3O4S/c1-25-9-8-20-6-7-21(17-12-26(23,24)11-16(17)20)18(22)14-3-2-13-4-5-19-15(13)10-14/h2-5,10,16-17,19H,6-9,11-12H2,1H3/t16-,17+/m1/s1
• InChIKey: GTENSMOGADUSQN-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.050617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12621775
• LogD (pH = 7.4): -0.051012956
• Log P: -0.04996475
• 摩尔折射率: 98.0521 cm^3
• 极化性: 39.88468 Å^3
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.72
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 4