3-[2-(adamantan-1-yl)acetamido]-4,4,4-trifluorobutanoic acid

• ChemBase编号: 756274
• 分子式: C16H22F3NO3
• 平均质量: 333.3459896
• 单一同位素质量: 333.15517823
• SMILES: C(C(CC(=O)O)NC(=O)CC12CC3CC(C2)CC(C1)C3)(F)(F)F
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NC(C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C16H22F3NO3/c17-16(18,19)12(4-14(22)23)20-13(21)8-15-5-9-1-10(6-15)3-11(2-9)7-15/h9-12H,1-8H2,(H,20,21)(H,22,23)
• InChIKey: WXWOMPLVZDQLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(adamantan-1-yl)acetamido]-4,4,4-trifluorobutanoic acid
• IUPAC传统名: 3-[2-(adamantan-1-yl)acetamido]-4,4,4-trifluorobutanoic acid
• 别名: 3-[(1-adamantylacetyl)amino]-4,4,4-trifluorobutanoic acid

理论计算性质

JChem

• Acid pKa: 4.342727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2743237
• LogD (pH = 7.4): -0.47357133
• Log P: 2.4590034
• 摩尔折射率: 75.5607 cm^3
• 极化性: 29.182528 Å^3
• 极化表面积: 66.4 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: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.5
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5