(4aS,7aR)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 464661
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC(C)C
• InChI: InChI=1S/C18H28N4O3S/c1-4-17-19-8-14(9-20-17)10-21-5-6-22(18(23)7-13(2)3)16-12-26(24,25)11-15(16)21/h8-9,13,15-16H,4-7,10-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: ZSMQZKASVUVJPY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-ethyl-5-pyrimidinyl)methyl]-4-(3-methylbutanoyl)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): 0.47256353
• LogD (pH = 7.4): 0.48672318
• Log P: 0.48690674
• 摩尔折射率: 99.5563 cm^3
• 极化性: 39.726368 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.51
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 5