(4aS,7aR)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 395126
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cnc(nc3)COC)CCN2CC(C)C)C1
• Canonical SMILES: COCc1ncc(cn1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C17H28N4O3S/c1-13(2)8-20-4-5-21(16-12-25(22,23)11-15(16)20)9-14-6-18-17(10-24-3)19-7-14/h6-7,13,15-16H,4-5,8-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: HCNLOZHVPWDDNP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}octahydrothieno[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): -1.0245955
• LogD (pH = 7.4): 0.072850905
• Log P: 0.14204386
• 摩尔折射率: 97.0793 cm^3
• 极化性: 38.956646 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.67
• LOG S: -0.31
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6