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

• ChemBase编号: 429385
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n(ccc3)C)CCN([C@@H]2C1)C(=O)c1ncccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccn1C)c1ccccn1
• InChI: InChI=1S/C18H20N4O4S/c1-20-8-4-6-14(20)18(24)22-10-9-21(15-11-27(25,26)12-16(15)22)17(23)13-5-2-3-7-19-13/h2-8,15-16H,9-12H2,1H3/t15-,16+/m1/s1
• InChIKey: MLGMZIMSQBPVGI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-(2-pyridinylcarbonyl)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): -0.62895846
• LogD (pH = 7.4): -0.62894344
• Log P: -0.62894326
• 摩尔折射率: 97.8679 cm^3
• 极化性: 38.037903 Å^3
• 极化表面积: 92.58 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: 5
• 质子供体: 0
• Log P: -2.46
• LOG S: -1.24
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 2