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

• ChemBase编号: 399727
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(c4ncccn4)CC2)CS(=O)(=O)C3)c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)C
• InChI: InChI=1S/C16H19N5O4S/c1-10-14(25-11(2)19-10)15(22)20-6-7-21(16-17-4-3-5-18-16)13-9-26(23,24)8-12(13)20/h3-5,12-13H,6-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: MEXDGFVHBLTBER-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3408449
• LogD (pH = 7.4): -1.3390509
• Log P: -1.339028
• 摩尔折射率: 92.65 cm^3
• 极化性: 35.573494 Å^3
• 极化表面积: 109.5 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: 7
• 质子供体: 0
• Log P: -1.52
• LOG S: -1.96
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 2