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

• ChemBase编号: 393831
• 分子式: C14H18ClN3O5S
• 平均质量: 375.82782
• 单一同位素质量: 375.06556937
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(no3)Cl)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1onc(c1)Cl)C(C)C
• InChI: InChI=1S/C14H18ClN3O5S/c1-8(2)13(19)17-3-4-18(10-7-24(21,22)6-9(10)17)14(20)11-5-12(15)16-23-11/h5,8-10H,3-4,6-7H2,1-2H3/t9-,10+/m1/s1
• InChIKey: PYFGCCNMUGMNMF-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-chloro-1,2-oxazole-5-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-chloro-1,2-oxazole-5-carbonyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-chloro-5-isoxazolyl)carbonyl]-4-isobutyryloctahydrothieno[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): -0.5225668
• LogD (pH = 7.4): -0.5225664
• Log P: -0.5225664
• 摩尔折射率: 86.5803 cm^3
• 极化性: 33.75495 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: -1.57
• LOG S: -1.91
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2