(4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[3-(pyridin-3-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 529888
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3cnccc3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C19H27N3O3S/c1-15(2)7-9-21-10-11-22(18-14-26(24,25)13-17(18)21)19(23)6-5-16-4-3-8-20-12-16/h3-4,7-8,12,17-18H,5-6,9-11,13-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: QNMZEECZBVJNED-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[3-(pyridin-3-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[3-(pyridin-3-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[3-(3-pyridinyl)propanoyl]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): 0.25550085
• LogD (pH = 7.4): 0.46351168
• Log P: 0.4665565
• 摩尔折射率: 101.5358 cm^3
• 极化性: 40.428898 Å^3
• 极化表面积: 70.58 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: 0
• Log P: 1.62
• LOG S: -2.04
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5