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

• ChemBase编号: 416648
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C16H23N3O2/c1-9-13(16(21)18-10(2)17-9)8-15(20)19-14-7-6-11-4-3-5-12(11)14/h11-12,14H,3-8H2,1-2H3,(H,19,20)(H,17,18,21)/t11-,12-,14-/m0/s1
• InChIKey: CKFXDEMGSUIUCK-OBJOEFQTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2171955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.61703134
• LogD (pH = 7.4): 0.61132354
• Log P: 0.6171361
• 摩尔折射率: 80.7434 cm^3
• 极化性: 30.92751 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.68
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 3