(4aR,7aS)-1-(3-methylbutanoyl)-4-[(6-methylpyridin-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 678388
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1nc(ccc1)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(n1)C)C
• InChI: InChI=1S/C18H27N3O3S/c1-13(2)9-18(22)21-8-7-20(10-15-6-4-5-14(3)19-15)16-11-25(23,24)12-17(16)21/h4-6,13,16-17H,7-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: AAOSSKCHEHCBDP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbutanoyl)-4-[(6-methylpyridin-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbutanoyl)-4-[(6-methylpyridin-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbutanoyl)-4-[(6-methyl-2-pyridinyl)methyl]octahydrothieno[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): 0.10058914
• LogD (pH = 7.4): 0.19449851
• Log P: 0.19584069
• 摩尔折射率: 95.5531 cm^3
• 极化性: 38.75955 Å^3
• 极化表面积: 70.58 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: 0.96
• LOG S: -1.39
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4