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

• ChemBase编号: 335892
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N(CC4(CC4)CO)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: OCC1(CC1)CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C16H25N5O3S/c1-20(10-16(11-22)3-4-16)15-18-5-2-14(19-15)21-7-6-17-12-8-25(23,24)9-13(12)21/h2,5,12-13,17,22H,3-4,6-11H2,1H3/t12-,13+/m0/s1
• InChIKey: STEPZSDLMKOWCP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)pyrimidin-4-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)pyrimidin-4-yl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (1-{[{4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]pyrimidin-2-yl}(methyl)amino]methyl}cyclopropyl)methanol

理论计算性质

JChem

• Acid pKa: 15.070464
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.7362716
• LogD (pH = 7.4): -0.58075345
• Log P: -0.33916372
• 摩尔折射率: 95.6514 cm^3
• 极化性: 37.116825 Å^3
• 极化表面积: 98.66 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: 2
• Log P: -0.5
• LOG S: -0.44
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5