2-{[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 732679
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: N1(C[C@@]([C@@H](C1)C)(O)C)Cc1c(C(=O)O)cccc1
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C14H19NO3/c1-10-7-15(9-14(10,2)18)8-11-5-3-4-6-12(11)13(16)17/h3-6,10,18H,7-9H2,1-2H3,(H,16,17)/t10-,14+/m1/s1
• InChIKey: CHPMFWZDRGWLNN-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methyl}benzoic acid
• 别名: 2-{[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1520488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.141809
• LogD (pH = 7.4): -1.143129
• Log P: -1.1407866
• 摩尔折射率: 69.7704 cm^3
• 极化性: 26.958433 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.31
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3