(4aR,8aR)-2-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 732744
• 分子式: C17H24N4O3S2
• 平均质量: 396.52746
• 单一同位素质量: 396.12898265
• SMILES: c12c(sc(c2C)C)ncnc1N1C[C@H]2[C@@](CC1)(CCN(S(=O)(=O)C)C2)O
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H24N4O3S2/c1-11-12(2)25-16-14(11)15(18-10-19-16)20-6-4-17(22)5-7-21(26(3,23)24)9-13(17)8-20/h10,13,22H,4-9H2,1-3H3/t13-,17-/m1/s1
• InChIKey: XWOCDSQKMGVUNF-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.3838
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.012665
• LogD (pH = 7.4): 1.0195837
• Log P: 1.0196728
• 摩尔折射率: 102.9482 cm^3
• 极化性: 39.828445 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.47
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 1