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

• ChemBase编号: 645723
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C19H28N2O3S/c1-4-15-5-7-16(8-6-15)11-20-9-10-21(19(22)14(2)3)18-13-25(23,24)12-17(18)20/h5-8,14,17-18H,4,9-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: QGFOAZUHSXWUEJ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-ethylphenyl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-ethylphenyl)methyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-ethylbenzyl)-4-isobutyryloctahydrothieno[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): 1.8433826
• LogD (pH = 7.4): 1.9682117
• Log P: 1.9700596
• 摩尔折射率: 98.7078 cm^3
• 极化性: 39.641857 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.95
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4