(4aR,7aS)-1-(2-methylpropanoyl)-4-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 530471
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C/C=C/c1ccccc1)C(C)C
• InChI: InChI=1S/C19H26N2O3S/c1-15(2)19(22)21-12-11-20(17-13-25(23,24)14-18(17)21)10-6-9-16-7-4-3-5-8-16/h3-9,15,17-18H,10-14H2,1-2H3/b9-6+/t17-,18+/m0/s1
• InChIKey: QHOFPSQTGVYNQE-WMHOYKDJSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropanoyl)-4-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropanoyl)-4-[(2E)-3-phenylprop-2-en-1-yl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-[(2E)-3-phenyl-2-propen-1-yl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5687124
• LogD (pH = 7.4): 1.6212723
• Log P: 1.6219852
• 摩尔折射率: 99.3842 cm^3
• 极化性: 39.551926 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.66
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4