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

• ChemBase编号: 721583
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3[nH]ccc3)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc[nH]1)C(C)C
• InChI: InChI=1S/C15H21N3O4S/c1-10(2)14(19)17-6-7-18(15(20)11-4-3-5-16-11)13-9-23(21,22)8-12(13)17/h3-5,10,12-13,16H,6-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: DNSJRBCDHMJCJE-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63145
• LogD (pH = 7.4): -0.6314497
• Log P: -0.6314495
• 摩尔折射率: 84.031 cm^3
• 极化性: 33.31835 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: -1.87
• LOG S: -1.39
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 2