(3R)-1-(5-chloro-2-fluorobenzoyl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 391239
• 分子式: C14H17ClFNO2
• 平均质量: 285.7416832
• 单一同位素质量: 285.09318469
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)F)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1C[C@](C(C1)(C)C)(C)O)F
• InChI: InChI=1S/C14H17ClFNO2/c1-13(2)7-17(8-14(13,3)19)12(18)10-6-9(15)4-5-11(10)16/h4-6,19H,7-8H2,1-3H3/t14-/m0/s1
• InChIKey: FTYQUQCZDYZCLM-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-(5-chloro-2-fluorobenzoyl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-(5-chloro-2-fluorobenzoyl)-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-(5-chloro-2-fluorobenzoyl)-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.157426
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5283365
• LogD (pH = 7.4): 2.5283365
• Log P: 2.5283365
• 摩尔折射率: 72.2074 cm^3
• 极化性: 27.552309 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.35
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1