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

• ChemBase编号: 610426
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CC)c(nc(o1)CC)C
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C15H23N3O4S/c1-4-13-16-10(3)14(22-13)15(19)18-7-6-17(5-2)11-8-23(20,21)9-12(11)18/h11-12H,4-9H2,1-3H3/t11-,12+/m1/s1
• InChIKey: XRHPPKZOIKNHJA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)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): -0.99705094
• LogD (pH = 7.4): -0.9290201
• Log P: -0.92808
• 摩尔折射率: 84.9167 cm^3
• 极化性: 33.60548 Å^3
• 极化表面积: 83.72 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: -1.19
• LOG S: -1.98
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3