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

• ChemBase编号: 736341
• 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(C(=O)CC(C)C)CCN([C@H]2C1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC(C)C
• InChI: InChI=1S/C20H30N2O4S/c1-4-26-19-8-6-5-7-16(19)12-21-9-10-22(20(23)11-15(2)3)18-14-27(24,25)13-17(18)21/h5-8,15,17-18H,4,9-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: XTKDANDJBDXAKK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-ethoxyphenyl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-ethoxyphenyl)methyl]-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-ethoxybenzyl)-4-(3-methylbutanoyl)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): 1.3502201
• LogD (pH = 7.4): 1.3991469
• Log P: 1.3998077
• 摩尔折射率: 104.8525 cm^3
• 极化性: 42.246872 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.16
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6