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

• ChemBase编号: 650384
• 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)c3cc(no3)C(C)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1onc(c1)C(C)C)C
• InChI: InChI=1S/C18H27N3O4S/c1-12(2)5-6-20-7-8-21(16-11-26(23,24)10-15(16)20)18(22)17-9-14(13(3)4)19-25-17/h5,9,13,15-16H,6-8,10-11H2,1-4H3/t15-,16+/m1/s1
• InChIKey: LXXKFBVAQDSNTJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-isopropyl-1,2-oxazole-5-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-isopropyl-5-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): 0.8787594
• LogD (pH = 7.4): 0.9184041
• Log P: 0.9189337
• 摩尔折射率: 100.1527 cm^3
• 极化性: 38.91852 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: 0.62
• LOG S: -2.51
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4