N-[(2S,4R,6S)-2-(2-methylpropyl)-6-[4-(pyrimidin-2-yloxy)phenyl]oxan-4-yl]acetamide

• ChemBase编号: 784162
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: O1[C@@H](C[C@H](NC(=O)C)C[C@@H]1CC(C)C)c1ccc(Oc2ncccn2)cc1
• Canonical SMILES: CC(C[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1ccc(cc1)Oc1ncccn1)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)11-19-12-17(24-15(3)25)13-20(26-19)16-5-7-18(8-6-16)27-21-22-9-4-10-23-21/h4-10,14,17,19-20H,11-13H2,1-3H3,(H,24,25)/t17-,19+,20+/m1/s1
• InChIKey: ODQAJIPWNBBOFQ-HOJAQTOUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-(2-methylpropyl)-6-[4-(pyrimidin-2-yloxy)phenyl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-(2-methylpropyl)-6-[4-(pyrimidin-2-yloxy)phenyl]oxan-4-yl]acetamide
• 别名: N-{(2S*,4R*,6S*)-2-isobutyl-6-[4-(pyrimidin-2-yloxy)phenyl]tetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.247119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8650608
• LogD (pH = 7.4): 2.865062
• Log P: 2.865062
• 摩尔折射率: 103.0644 cm^3
• 极化性: 40.297672 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.37
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6