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

• ChemBase编号: 778346
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-4-25-18-8-6-5-7-15(18)11-20-9-10-21(19(22)14(2)3)17-13-26(23,24)12-16(17)20/h5-8,14,16-17H,4,9-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: MIJQVTCPVPNXMZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-ethoxyphenyl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-ethoxyphenyl)methyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-ethoxybenzyl)-4-isobutyryloctahydrothieno[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): 1.1651559
• LogD (pH = 7.4): 1.2105951
• Log P: 1.2112063
• 摩尔折射率: 100.2774 cm^3
• 极化性: 40.409496 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.6
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5