(4aR,8aR)-2-cyclobutanecarbonyl-7-{[2-(ethylamino)pyrimidin-5-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 671456
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cnc(nc1)NCC)O
• Canonical SMILES: CCNc1ncc(cn1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O
• InChI: InChI=1S/C20H31N5O2/c1-2-21-19-22-10-15(11-23-19)12-24-8-6-20(27)7-9-25(14-17(20)13-24)18(26)16-4-3-5-16/h10-11,16-17,27H,2-9,12-14H2,1H3,(H,21,22,23)/t17-,20-/m1/s1
• InChIKey: MVMJLHCUNVXMBJ-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-{[2-(ethylamino)pyrimidin-5-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-{[2-(ethylamino)pyrimidin-5-yl]methyl}-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-{[2-(ethylamino)pyrimidin-5-yl]methyl}octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.378245
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9673235
• LogD (pH = 7.4): -0.30241463
• Log P: 0.093497284
• 摩尔折射率: 106.6462 cm^3
• 极化性: 40.32016 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.29
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5