(4aS,7aR)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 540820
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(onc3CC)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C)C
• InChI: InChI=1S/C18H27N3O4S/c1-5-14-17(13(4)25-19-14)18(22)21-9-8-20(7-6-12(2)3)15-10-26(23,24)11-16(15)21/h6,15-16H,5,7-11H2,1-4H3/t15-,16+/m1/s1
• InChIKey: VSVUTXCAZIPGGD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-4-(3-methyl-2-buten-1-yl)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): 0.6105587
• LogD (pH = 7.4): 0.6549118
• Log P: 0.65550756
• 摩尔折射率: 100.8504 cm^3
• 极化性: 38.841183 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.77
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4