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

• ChemBase编号: 371946
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n(ccc3)C)CCN([C@@H]2C1)C(=O)C(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccn1C)C(C)C
• InChI: InChI=1S/C16H23N3O4S/c1-11(2)15(20)18-7-8-19(14-10-24(22,23)9-13(14)18)16(21)12-5-4-6-17(12)3/h4-6,11,13-14H,7-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: ASBVKQHDGGRSIM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropanoyl)-4-(1-methylpyrrole-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40777394
• LogD (pH = 7.4): -0.40777346
• Log P: -0.40777346
• 摩尔折射率: 88.9277 cm^3
• 极化性: 35.06878 Å^3
• 极化表面积: 79.69 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: 0
• Log P: -1.41
• LOG S: -1.88
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 2