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

• ChemBase编号: 464763
• 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)N(C)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cnc(nc1)N(C)C)O)C1CCC1
• InChI: InChI=1S/C20H31N5O2/c1-23(2)19-21-10-15(11-22-19)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,3-9,12-14H2,1-2H3/t17-,20-/m1/s1
• InChIKey: MUQROCVKJYFDPS-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388577
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6849096
• LogD (pH = 7.4): -0.021490315
• Log P: 0.37195507
• 摩尔折射率: 106.1324 cm^3
• 极化性: 40.31987 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.26
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4