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

• ChemBase编号: 450595
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCc1ccccc1)C(C)C
• InChI: InChI=1S/C18H26N2O3S/c1-14(2)18(21)20-11-10-19(9-8-15-6-4-3-5-7-15)16-12-24(22,23)13-17(16)20/h3-7,14,16-17H,8-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: KJJVLDLEOJIUHQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropanoyl)-4-(2-phenylethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropanoyl)-4-(2-phenylethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-(2-phenylethyl)octahydrothieno[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): 1.0593796
• LogD (pH = 7.4): 1.2966852
• Log P: 1.3007308
• 摩尔折射率: 93.8206 cm^3
• 极化性: 37.806572 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: 1.8
• LOG S: -3.29
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4