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

• ChemBase编号: 552367
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)C/C(=C/c1ccccc1)/C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C/C(=C/c1ccccc1)/C)C
• InChI: InChI=1S/C21H30N2O3S/c1-16(2)11-21(24)23-10-9-22(19-14-27(25,26)15-20(19)23)13-17(3)12-18-7-5-4-6-8-18/h4-8,12,16,19-20H,9-11,13-15H2,1-3H3/b17-12+/t19-,20+/m0/s1
• InChIKey: IBNLHWZXGSNBTB-ZUGOVCDKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbutanoyl)-4-[(2E)-2-methyl-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): 1.9428896
• LogD (pH = 7.4): 2.0523577
• Log P: 2.053948
• 摩尔折射率: 108.2413 cm^3
• 极化性: 43.233345 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 3.21
• LOG S: -4.79
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5