N-[(2R,4R,6S)-2-cyclohexyl-6-(3-fluoro-2-methylphenyl)oxan-4-yl]acetamide

• ChemBase编号: 635117
• 分子式: C20H28FNO2
• 平均质量: 333.4402232
• 单一同位素质量: 333.21040736
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)C1CCCCC1)c1c(c(F)ccc1)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cccc(c1C)F)C1CCCCC1
• InChI: InChI=1S/C20H28FNO2/c1-13-17(9-6-10-18(13)21)20-12-16(22-14(2)23)11-19(24-20)15-7-4-3-5-8-15/h6,9-10,15-16,19-20H,3-5,7-8,11-12H2,1-2H3,(H,22,23)/t16-,19-,20+/m1/s1
• InChIKey: GVQYSEOQFVOCBN-AHRSYUTCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-cyclohexyl-6-(3-fluoro-2-methylphenyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-cyclohexyl-6-(3-fluoro-2-methylphenyl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-cyclohexyl-6-(3-fluoro-2-methylphenyl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.253168
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7689877
• LogD (pH = 7.4): 3.7689877
• Log P: 3.7689877
• 摩尔折射率: 92.7937 cm^3
• 极化性: 36.128155 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.41
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3