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

• ChemBase编号: 544911
• 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(N4C[C@@H](O[C@@H](C4)C)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C16H25N5O3S/c1-11-7-20(8-12(2)24-11)16-18-4-3-15(19-16)21-6-5-17-13-9-25(22,23)10-14(13)21/h3-4,11-14,17H,5-10H2,1-2H3/t11-,12+,13-,14+/m0/s1
• InChIKey: CWFZZNIFRFXUSR-RFQIPJPRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-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: 1
• LogD (pH = 5.5): -1.9652447
• LogD (pH = 7.4): 0.1803466
• Log P: 0.3976789
• 摩尔折射率: 95.4487 cm^3
• 极化性: 37.186317 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 0.21
• LOG S: -1.05
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2