1-[(4aR,8aR)-7-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 358210
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nc(nc(c1CC)C)N)N1C[C@H]2[C@@](CC1)(CCN(C2)C(=O)C)O
• Canonical SMILES: CCc1c(C)nc(nc1N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O)N
• InChI: InChI=1S/C17H27N5O2/c1-4-14-11(2)19-16(18)20-15(14)22-8-6-17(24)5-7-21(12(3)23)9-13(17)10-22/h13,24H,4-10H2,1-3H3,(H2,18,19,20)/t13-,17-/m0/s1
• InChIKey: PMQWBAWVZDYZPS-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.38686
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7064704
• LogD (pH = 7.4): -0.43673617
• Log P: 0.061085206
• 摩尔折射率: 94.8371 cm^3
• 极化性: 35.00118 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.37
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2