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

• ChemBase编号: 664214
• 分子式: C14H19N3O5S
• 平均质量: 341.38276
• 单一同位素质量: 341.10454172
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3onc(c3)C)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1onc(c1)C
• InChI: InChI=1S/C14H19N3O5S/c1-3-13(18)16-4-5-17(11-8-23(20,21)7-10(11)16)14(19)12-6-9(2)15-22-12/h6,10-11H,3-5,7-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: KBQSVMWOQMFHGD-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-methyl-1,2-oxazole-5-carbonyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-methyl-1,2-oxazole-5-carbonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-methyl-5-isoxazolyl)carbonyl]-4-propionyloctahydrothieno[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): -1.7584056
• LogD (pH = 7.4): -1.7584044
• Log P: -1.7584044
• 摩尔折射率: 80.7312 cm^3
• 极化性: 31.63617 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.26
• LOG S: -1.07
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2