(4aS,7aR)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 850887
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc(ncc1)C(C)C)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C17H28N4O2S/c1-4-7-20-8-9-21(16-12-24(22,23)11-15(16)20)10-14-5-6-18-17(19-14)13(2)3/h5-6,13,15-16H,4,7-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: NIGCMBHENNLAET-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-isopropylpyrimidin-4-yl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-isopropyl-4-pyrimidinyl)methyl]-4-propyloctahydrothieno[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): 0.44355953
• LogD (pH = 7.4): 1.2997496
• Log P: 1.3354551
• 摩尔折射率: 94.8335 cm^3
• 极化性: 38.174423 Å^3
• 极化表面积: 66.4 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: 0.02
• LOG S: -0.78
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5