N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 717907
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C17H25N3O2/c1-3-15-18-10(2)13(17(22)20-15)9-16(21)19-14-8-7-11-5-4-6-12(11)14/h11-12,14H,3-9H2,1-2H3,(H,19,21)(H,18,20,22)/t11-,12-,14-/m0/s1
• InChIKey: UKAJHDAGBKHQEC-OBJOEFQTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.187867
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3175645
• LogD (pH = 7.4): 1.311457
• Log P: 1.317672
• 摩尔折射率: 85.3703 cm^3
• 极化性: 32.7651 Å^3
• 极化表面积: 70.56 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: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.23
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4