(3R,4R)-3,4-dimethyl-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-ol

• ChemBase编号: 514033
• 分子式: C14H16F3NO2
• 平均质量: 287.2775496
• 单一同位素质量: 287.11331342
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F3NO2/c1-9-7-18(8-13(9,2)20)12(19)10-4-3-5-11(6-10)14(15,16)17/h3-6,9,20H,7-8H2,1-2H3/t9-,13+/m1/s1
• InChIKey: KTNRWFDCMWKHMX-RNCFNFMXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.368808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1670866
• LogD (pH = 7.4): 2.1670868
• Log P: 2.1670868
• 摩尔折射率: 68.817 cm^3
• 极化性: 25.271309 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: 1.39
• LOG S: -2.48
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2