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

• ChemBase编号: 523229
• 分子式: C14H18ClNO3
• 平均质量: 283.75062
• 单一同位素质量: 283.09752112
• SMILES: C(=O)(c1c(cc(cc1)Cl)O)N1CC(C(O)(C)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1CCC(C1)C(O)(C)C
• InChI: InChI=1S/C14H18ClNO3/c1-14(2,19)9-5-6-16(8-9)13(18)11-4-3-10(15)7-12(11)17/h3-4,7,9,17,19H,5-6,8H2,1-2H3
• InChIKey: LUJBXDFWDBJHFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.434709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2895381
• LogD (pH = 7.4): 2.0135758
• Log P: 2.2945178
• 摩尔折射率: 74.615 cm^3
• 极化性: 28.468735 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: 1.45
• LOG S: -1.93
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2