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

• ChemBase编号: 474607
• 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)Nc3c(C)cccc3)CCN([C@@H]2C1)CCCCC
• Canonical SMILES: CCCCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C19H29N3O3S/c1-3-4-7-10-21-11-12-22(18-14-26(24,25)13-17(18)21)19(23)20-16-9-6-5-8-15(16)2/h5-6,8-9,17-18H,3-4,7,10-14H2,1-2H3,(H,20,23)/t17-,18+/m1/s1
• InChIKey: AMLLMGAOLIRIEP-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.557555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7957054
• LogD (pH = 7.4): 2.2242393
• Log P: 2.2336624
• 摩尔折射率: 103.8992 cm^3
• 极化性: 40.77667 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.31
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5