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

• ChemBase编号: 711665
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: O1[C@H](c2cnc(nc2)C2CCCCC2)C[C@@H](C[C@@H]1C(C)(C)C)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cnc(nc1)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C21H33N3O2/c1-14(25)24-17-10-18(26-19(11-17)21(2,3)4)16-12-22-20(23-13-16)15-8-6-5-7-9-15/h12-13,15,17-19H,5-11H2,1-4H3,(H,24,25)/t17-,18-,19+/m0/s1
• InChIKey: AIJMSNALCCLUKO-GBESFXJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.356002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2337341
• LogD (pH = 7.4): 3.2338052
• Log P: 3.2338061
• 摩尔折射率: 102.4243 cm^3
• 极化性: 40.205036 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 2.12
• LOG S: -3.63
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4