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

• ChemBase编号: 537915
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N(Cc4cocc4)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cocc1
• InChI: InChI=1S/C16H21N5O3S/c1-20(8-12-3-7-24-9-12)16-18-4-2-15(19-16)21-6-5-17-13-10-25(22,23)11-14(13)21/h2-4,7,9,13-14,17H,5-6,8,10-11H2,1H3/t13-,14+/m0/s1
• InChIKey: JXIBTLURIYIYDK-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7317384
• LogD (pH = 7.4): 0.4193358
• Log P: 0.64774793
• 摩尔折射率: 94.6626 cm^3
• 极化性: 36.314857 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.44
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4