(3R,4R)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 787185
• 分子式: C15H17FN2OS
• 平均质量: 292.3716832
• 单一同位素质量: 292.10456239
• SMILES: c1(nc(cs1)c1ccc(cc1)F)N1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C15H17FN2OS/c1-10-7-18(9-15(10,2)19)14-17-13(8-20-14)11-3-5-12(16)6-4-11/h3-6,8,10,19H,7,9H2,1-2H3/t10-,15+/m1/s1
• InChIKey: ZKPUGPZOXQFPAP-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.370367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.617932
• LogD (pH = 7.4): 3.6181078
• Log P: 3.6181102
• 摩尔折射率: 78.0624 cm^3
• 极化性: 30.7735 Å^3
• 极化表面积: 36.36 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: 1.9
• LOG S: -2.96
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2