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

• ChemBase编号: 512751
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n(ccc3)C)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccn1C
• InChI: InChI=1S/C15H23N3O4S/c1-16-5-3-4-12(16)15(19)18-7-6-17(8-9-22-2)13-10-23(20,21)11-14(13)18/h3-5,13-14H,6-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: QYHOTYVPTJCISH-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0037228
• LogD (pH = 7.4): -0.92624825
• Log P: -0.9251654
• 摩尔折射率: 86.4986 cm^3
• 极化性: 34.220806 Å^3
• 极化表面积: 71.85 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: 0
• Log P: -1.93
• LOG S: -1.35
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4