2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]benzonitrile

• ChemBase编号: 825707
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: N#Cc1ccccc1C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C14H16N2O2/c1-10-8-16(9-14(10,2)18)13(17)12-6-4-3-5-11(12)7-15/h3-6,10,18H,8-9H2,1-2H3/t10-,14+/m1/s1
• InChIKey: PSNKRIJSPOQMAK-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]benzonitrile
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]benzonitrile
• 别名: 2-{[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.368807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1453345
• LogD (pH = 7.4): 1.1453345
• Log P: 1.1453345
• 摩尔折射率: 68.5649 cm^3
• 极化性: 25.93804 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: -0.46
• LOG S: -2.17
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 1