(3R)-1-(3-fluoropyridin-4-yl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 395644
• 分子式: C12H17FN2O
• 平均质量: 224.2745832
• 单一同位素质量: 224.13249139
• SMILES: N1(CC([C@](C1)(O)C)(C)C)c1c(F)cncc1
• Canonical SMILES: Fc1cnccc1N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H17FN2O/c1-11(2)7-15(8-12(11,3)16)10-4-5-14-6-9(10)13/h4-6,16H,7-8H2,1-3H3/t12-/m0/s1
• InChIKey: OYEOLHSKKGYHEL-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-(3-fluoropyridin-4-yl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-(3-fluoropyridin-4-yl)-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-(3-fluoro-4-pyridinyl)-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.163032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8503529
• LogD (pH = 7.4): 1.4839665
• Log P: 1.5166708
• 摩尔折射率: 60.8025 cm^3
• 极化性: 23.028206 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.21
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 1