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

• ChemBase编号: 377980
• 分子式: C15H23N3O4S2
• 平均质量: 373.49082
• 单一同位素质量: 373.11299823
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCc3sccc3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NCc1cccs1
• InChI: InChI=1S/C15H23N3O4S2/c1-22-7-6-17-4-5-18(14-11-24(20,21)10-13(14)17)15(19)16-9-12-3-2-8-23-12/h2-3,8,13-14H,4-7,9-11H2,1H3,(H,16,19)/t13-,14+/m1/s1
• InChIKey: XGDUNWQHGWBNFW-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.607476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.570254
• LogD (pH = 7.4): -0.47674856
• Log P: -0.47541615
• 摩尔折射率: 91.371 cm^3
• 极化性: 36.630486 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.17
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5