(4aS,7aR)-1-(dimethyl-1,3-oxazole-4-carbonyl)-4-methanesulfonyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 487578
• 分子式: C13H19N3O6S2
• 平均质量: 377.43646
• 单一同位素质量: 377.07152734
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(S(=O)(=O)C)CC2)CS(=O)(=O)C3)nc(oc1C)C
• Canonical SMILES: Cc1oc(c(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C)C
• InChI: InChI=1S/C13H19N3O6S2/c1-8-12(14-9(2)22-8)13(17)15-4-5-16(23(3,18)19)11-7-24(20,21)6-10(11)15/h10-11H,4-7H2,1-3H3/t10-,11+/m0/s1
• InChIKey: ZKUULUGFQMCKMG-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(dimethyl-1,3-oxazole-4-carbonyl)-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(dimethyl-1,3-oxazole-4-carbonyl)-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-4-(methylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7294505
• LogD (pH = 7.4): -2.7294502
• Log P: -2.7294502
• 摩尔折射率: 83.7221 cm^3
• 极化性: 33.920853 Å^3
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -2.77
• LOG S: -0.9
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 1