(4aS,7aR)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 756159
• 分子式: C18H27N3O5S
• 平均质量: 397.48908
• 单一同位素质量: 397.16714198
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCOC)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C18H27N3O5S/c1-11-16(12(2)19-17(11)13(3)22)18(23)21-6-5-20(7-8-26-4)14-9-27(24,25)10-15(14)21/h14-15,19H,5-10H2,1-4H3/t14-,15+/m1/s1
• InChIKey: XXVKIVIEZRTQMH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-(4-{[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.456609
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.89433134
• LogD (pH = 7.4): -0.8784213
• Log P: -0.87821126
• 摩尔折射率: 102.1956 cm^3
• 极化性: 39.747177 Å^3
• 极化表面积: 99.78 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: 6
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.81
• 极化表面积: 99.78 Å^2
• 可自由旋转的化学键: 5