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

• ChemBase编号: 438466
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCCc3ccccc3)CCN([C@@H]2C1)CCCC
• Canonical SMILES: CCCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C19H29N3O3S/c1-2-3-11-21-12-13-22(18-15-26(24,25)14-17(18)21)19(23)20-10-9-16-7-5-4-6-8-16/h4-8,17-18H,2-3,9-15H2,1H3,(H,20,23)/t17-,18+/m1/s1
• InChIKey: APHUKLULJRPSIP-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86509264
• LogD (pH = 7.4): 1.2628537
• Log P: 1.2712382
• 摩尔折射率: 102.0662 cm^3
• 极化性: 40.863712 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.38
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6