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

• ChemBase编号: 718011
• 分子式: C12H15F3N2O
• 平均质量: 260.2555096
• 单一同位素质量: 260.11364777
• SMILES: N1(c2c(C(F)(F)F)cccn2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C12H15F3N2O/c1-8-6-17(7-11(8,2)18)10-9(12(13,14)15)4-3-5-16-10/h3-5,8,18H,6-7H2,1-2H3/t8-,11+/m1/s1
• InChIKey: AFLUECPFAQNNCG-KCJUWKMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.371816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.083042
• LogD (pH = 7.4): 2.3490772
• Log P: 2.3539233
• 摩尔折射率: 62.5304 cm^3
• 极化性: 22.681019 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: 2.48
• LOG S: -3.22
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2