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

• ChemBase编号: 569503
• 分子式: C14H19FN2O
• 平均质量: 250.3118632
• 单一同位素质量: 250.14814146
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)c1c(F)cncc1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)c1ccncc1F
• InChI: InChI=1S/C14H19FN2O/c1-10-8-17(13-5-6-16-7-12(13)15)9-14(10,18)11-3-2-4-11/h5-7,10-11,18H,2-4,8-9H2,1H3/t10-,14+/m1/s1
• InChIKey: ZCLJZDQEMHVFST-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-(3-fluoropyridin-4-yl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-(3-fluoropyridin-4-yl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-(3-fluoropyridin-4-yl)-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.939445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2253577
• LogD (pH = 7.4): 1.8597974
• Log P: 1.8926573
• 摩尔折射率: 68.254 cm^3
• 极化性: 25.977537 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: 2.0
• LOG S: -2.73
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2