(4aS,7aR)-4-butanoyl-6,6-dioxo-N-(thiophen-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 683843
• 分子式: C16H23N3O4S2
• 平均质量: 385.50152
• 单一同位素质量: 385.11299823
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CCC)CCN2C(=O)NCc2sccc2)C1
• Canonical SMILES: CCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NCc1cccs1
• InChI: InChI=1S/C16H23N3O4S2/c1-2-4-15(20)18-6-7-19(14-11-25(22,23)10-13(14)18)16(21)17-9-12-5-3-8-24-12/h3,5,8,13-14H,2,4,6-7,9-11H2,1H3,(H,17,21)/t13-,14+/m1/s1
• InChIKey: YMIDZSOWDHVHKX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-4-butanoyl-6,6-dioxo-N-(thiophen-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-4-butanoyl-6,6-dioxo-N-(thiophen-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-4-butyryl-N-(2-thienylmethyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.589526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.056442104
• LogD (pH = 7.4): -0.05644183
• Log P: -0.0564418
• 摩尔折射率: 93.8266 cm^3
• 极化性: 37.480545 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.56
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4