2-fluoro-5-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]phenol

• ChemBase编号: 747904
• 分子式: C14H18FNO3
• 平均质量: 267.2960232
• 单一同位素质量: 267.12707166
• SMILES: N1(C(=O)c2cc(c(cc2)F)O)CC(C(O)(C)C)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)F)N1CCC(C1)C(O)(C)C
• InChI: InChI=1S/C14H18FNO3/c1-14(2,19)10-5-6-16(8-10)13(18)9-3-4-11(15)12(17)7-9/h3-4,7,10,17,19H,5-6,8H2,1-2H3
• InChIKey: OQLFSDQQJAGYDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]phenol
• IUPAC传统名: 2-fluoro-5-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]phenol
• 别名: 2-fluoro-5-{[3-(1-hydroxy-1-methylethyl)pyrrolidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.751768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1807696
• LogD (pH = 7.4): 1.0249537
• Log P: 1.183175
• 摩尔折射率: 70.0266 cm^3
• 极化性: 26.276873 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.4
• LOG S: -0.91
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2