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

• ChemBase编号: 486121
• 分子式: C16H18N4O5S
• 平均质量: 378.40292
• 单一同位素质量: 378.0997907
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)CO)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C16H18N4O5S/c21-8-11-2-3-14(25-11)15(22)19-6-7-20(16-17-4-1-5-18-16)13-10-26(23,24)9-12(13)19/h1-5,12-13,21H,6-10H2/t12-,13+/m0/s1
• InChIKey: KAPNDUJVDAPSGU-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (5-{[(4aS*,7aR*)-6,6-dioxido-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.640206
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2442733
• LogD (pH = 7.4): -1.2424805
• Log P: -1.2424574
• 摩尔折射率: 92.1152 cm^3
• 极化性: 35.396194 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.6
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 3