(4aS,7aR)-1-[(2,5-dimethoxyphenyl)methyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 603376
• 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]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C)OC
• InChI: InChI=1S/C20H30N2O4S/c1-15(2)7-8-21-9-10-22(19-14-27(23,24)13-18(19)21)12-16-11-17(25-3)5-6-20(16)26-4/h5-7,11,18-19H,8-10,12-14H2,1-4H3/t18-,19+/m1/s1
• InChIKey: GPYDCCHZQKNTJX-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2,5-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-[(2,5-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-(2,5-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): 0.95840895
• LogD (pH = 7.4): 1.570085
• Log P: 1.5875567
• 摩尔折射率: 107.6376 cm^3
• 极化性: 42.988365 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: 2.14
• LOG S: -2.9
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6