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

• ChemBase编号: 426184
• 分子式: C20H30N2O4S
• 平均质量: 394.5282
• 单一同位素质量: 394.19262845
• SMILES: S1(=O)(=O)C[C@@H]2N(Cc3c(OC)cccc3OC)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: COc1cccc(c1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C)OC
• InChI: InChI=1S/C20H30N2O4S/c1-15(2)8-9-21-10-11-22(18-14-27(23,24)13-17(18)21)12-16-19(25-3)6-5-7-20(16)26-4/h5-8,17-18H,9-14H2,1-4H3/t17-,18+/m1/s1
• InChIKey: HATROXBLUAGMPS-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2,6-dimethoxyphenyl)methyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2,6-dimethoxyphenyl)methyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,6-dimethoxybenzyl)-4-(3-methyl-2-buten-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.017951
• LogD (pH = 7.4): 1.5729645
• Log P: 1.5875567
• 摩尔折射率: 107.6376 cm^3
• 极化性: 42.989513 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.75
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6