3-fluoro-5-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]benzonitrile

• ChemBase编号: 756965
• 分子式: C14H15FN2O2
• 平均质量: 262.2795032
• 单一同位素质量: 262.11175595
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C14H15FN2O2/c1-9-7-17(8-14(9,2)19)13(18)11-3-10(6-16)4-12(15)5-11/h3-5,9,19H,7-8H2,1-2H3/t9-,14+/m1/s1
• InChIKey: RBNIZJAPAHKUCD-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]benzonitrile
• 别名: 3-fluoro-5-{[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.368808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2880363
• LogD (pH = 7.4): 1.2880363
• Log P: 1.2880365
• 摩尔折射率: 68.7813 cm^3
• 极化性: 25.65284 Å^3
• 极化表面积: 64.33 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: 3
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.66
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 1