(3R,4R)-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 843850
• 分子式: C13H17F3N2O
• 平均质量: 274.2820896
• 单一同位素质量: 274.12929783
• SMILES: N1(c2nc(cc(C(F)(F)F)c2)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: Cc1nc(cc(c1)C(F)(F)F)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C13H17F3N2O/c1-8-6-18(7-12(8,3)19)11-5-10(13(14,15)16)4-9(2)17-11/h4-5,8,19H,6-7H2,1-3H3/t8-,12+/m1/s1
• InChIKey: QLJOWKXRBRKHFC-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.371835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2095305
• LogD (pH = 7.4): 2.3779953
• Log P: 2.4852936
• 摩尔折射率: 67.1219 cm^3
• 极化性: 24.417892 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: 2.57
• LOG S: -3.4
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2