(3R,4R)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 493958
• 分子式: C14H15ClF3NO2
• 平均质量: 321.7226096
• 单一同位素质量: 321.07434107
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2Cl)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H15ClF3NO2/c1-8-6-19(7-13(8,2)21)12(20)10-5-9(14(16,17)18)3-4-11(10)15/h3-5,8,21H,6-7H2,1-2H3/t8-,13+/m1/s1
• InChIKey: FNGDWYUEMXYCRA-OQPBUACISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368807
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7711313
• LogD (pH = 7.4): 2.7711315
• Log P: 2.7711315
• 摩尔折射率: 73.6218 cm^3
• 极化性: 27.263832 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.74
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2