(4aR,7aS)-1-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 619627
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4C[C@@H]5N[C@H](C4)CC5)ncc3)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C16H24N6O2S/c23-25(24)9-13-14(10-25)22(6-5-17-13)15-3-4-18-16(20-15)21-7-11-1-2-12(8-21)19-11/h3-4,11-14,17,19H,1-2,5-10H2/t11-,12+,13-,14+/m0/s1
• InChIKey: MWVKIYZCDXBBLE-RFQIPJPRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-{2-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-yl]pyrimidin-4-yl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.7911444
• LogD (pH = 7.4): -2.5516493
• Log P: -0.22756743
• 摩尔折射率: 95.1734 cm^3
• 极化性: 37.27283 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.4
• LOG S: -0.51
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 2