(3R,4R)-3-cyclopropyl-1-(3-fluoropyridin-4-yl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 730221
• 分子式: C13H17FN2O
• 平均质量: 236.2852832
• 单一同位素质量: 236.13249139
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)c1c(F)cncc1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1ccncc1F
• InChI: InChI=1S/C13H17FN2O/c1-9-7-16(8-13(9,17)10-2-3-10)12-4-5-15-6-11(12)14/h4-6,9-10,17H,2-3,7-8H2,1H3/t9-,13+/m1/s1
• InChIKey: HARBJFMQPNIWHE-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-(3-fluoropyridin-4-yl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-(3-fluoropyridin-4-yl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-(3-fluoro-4-pyridinyl)-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.939413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78078896
• LogD (pH = 7.4): 1.4152287
• Log P: 1.4480885
• 摩尔折射率: 63.653 cm^3
• 极化性: 24.144247 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: 1.44
• LOG S: -2.15
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2