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

• ChemBase编号: 753816
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(onc3CC)C)CCN([C@@H]2C1)C(=O)C1CC1
• Canonical SMILES: CCc1noc(c1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1)C
• InChI: InChI=1S/C17H23N3O5S/c1-3-12-15(10(2)25-18-12)17(22)20-7-6-19(16(21)11-4-5-11)13-8-26(23,24)9-14(13)20/h11,13-14H,3-9H2,1-2H3/t13-,14+/m1/s1
• InChIKey: VGYOCPSVYDGSBZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]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): -0.69905525
• LogD (pH = 7.4): -0.69904804
• Log P: -0.6990479
• 摩尔折射率: 93.4026 cm^3
• 极化性: 36.315273 Å^3
• 极化表面积: 100.79 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: 6
• 质子供体: 0
• Log P: -1.23
• LOG S: -2.24
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3