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

• ChemBase编号: 497102
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H24N2O4S/c1-13(2)18(22)20-9-8-19(15-11-25(23,24)12-16(15)20)17(21)10-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: KOSILYZISSXJAV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropanoyl)-4-(2-phenylacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropanoyl)-4-(2-phenylacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-(phenylacetyl)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): 0.34883013
• LogD (pH = 7.4): 0.3488306
• Log P: 0.3488306
• 摩尔折射率: 93.4461 cm^3
• 极化性: 37.596756 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.69
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3