N-[(2R,4R,6S)-2-tert-butyl-6-(2-methoxypyrimidin-5-yl)oxan-4-yl]acetamide

• ChemBase编号: 746940
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: O1[C@H](c2cnc(nc2)OC)C[C@@H](C[C@@H]1C(C)(C)C)NC(=O)C
• Canonical SMILES: COc1ncc(cn1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C(C)(C)C
• InChI: InChI=1S/C16H25N3O3/c1-10(20)19-12-6-13(22-14(7-12)16(2,3)4)11-8-17-15(21-5)18-9-11/h8-9,12-14H,6-7H2,1-5H3,(H,19,20)/t12-,13-,14+/m0/s1
• InChIKey: YARPSHGOXYGTPU-MELADBBJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-tert-butyl-6-(2-methoxypyrimidin-5-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-tert-butyl-6-(2-methoxypyrimidin-5-yl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-tert-butyl-6-(2-methoxypyrimidin-5-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.236942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2184855
• LogD (pH = 7.4): 1.2184894
• Log P: 1.2184895
• 摩尔折射率: 83.0069 cm^3
• 极化性: 32.511375 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.83
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4