(4aS,7aR)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 767249
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1nc(oc1)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1coc(n1)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-11(2)6-16(20)19-5-4-18(7-13-8-23-12(3)17-13)14-9-24(21,22)10-15(14)19/h8,11,14-15H,4-7,9-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: LJEOGIPUGKTZPE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbutanoyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]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): -0.65670097
• LogD (pH = 7.4): -0.652949
• Log P: -0.65290093
• 摩尔折射率: 88.2686 cm^3
• 极化性: 35.701214 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.05
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4