(4aS,7aR)-1-(4-methylpyridine-3-carbonyl)-4-pentanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 712921
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccnc3)C)CCN([C@@H]2C1)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnccc1C
• InChI: InChI=1S/C18H25N3O4S/c1-3-4-5-17(22)20-8-9-21(16-12-26(24,25)11-15(16)20)18(23)14-10-19-7-6-13(14)2/h6-7,10,15-16H,3-5,8-9,11-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: AAIPQHJSYQOHJI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-methylpyridine-3-carbonyl)-4-pentanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-methylpyridine-3-carbonyl)-4-pentanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-methyl-3-pyridinyl)carbonyl]-4-pentanoyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.035679866
• LogD (pH = 7.4): 0.009943405
• Log P: 0.010565243
• 摩尔折射率: 96.9065 cm^3
• 极化性: 38.28232 Å^3
• 极化表面积: 87.65 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: 5
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.26
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 4