N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase编号: 345413
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2)C)O
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H25N3O2/c1-10-13(11(2)19-17(22)18-10)7-9-16(21)20-15-8-6-12-4-3-5-14(12)15/h12,14-15H,3-9H2,1-2H3,(H,20,21)(H,18,19,22)/t12-,14-,15-/m0/s1
• InChIKey: RMJSUGHNEWJCES-QEJZJMRPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.360661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1742766
• LogD (pH = 7.4): 2.1742828
• Log P: 2.1742835
• 摩尔折射率: 84.6919 cm^3
• 极化性: 32.694313 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.83
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4