4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

• ChemBase编号: 679661
• 分子式: C17H17F3N2O2S
• 平均质量: 370.3892896
• 单一同位素质量: 370.09628345
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O2S/c1-24-9-13-3-2-8-22(13)16(23)14-10-25-15(21-14)11-4-6-12(7-5-11)17(18,19)20/h4-7,10,13H,2-3,8-9H2,1H3/t13-/m1/s1
• InChIKey: WTNOPTNZDXQLEK-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• IUPAC传统名: 4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• 别名: 4-{[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6370888
• LogD (pH = 7.4): 3.637089
• Log P: 3.637089
• 摩尔折射率: 99.0962 cm^3
• 极化性: 33.389343 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.0
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5