3-amino-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 740916
• 分子式: C13H17FN2O2
• 平均质量: 252.2846832
• 单一同位素质量: 252.12740601
• SMILES: C1(C(=O)O)(CN(Cc2cc(cc(c2)C)F)CC1)N
• Canonical SMILES: Cc1cc(CN2CCC(C2)(N)C(=O)O)cc(c1)F
• InChI: InChI=1S/C13H17FN2O2/c1-9-4-10(6-11(14)5-9)7-16-3-2-13(15,8-16)12(17)18/h4-6H,2-3,7-8,15H2,1H3,(H,17,18)
• InChIKey: ZSWZXIUEJDERGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-(3-fluoro-5-methylbenzyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4960728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0215137
• LogD (pH = 7.4): -0.92740494
• Log P: -0.9249092
• 摩尔折射率: 66.4991 cm^3
• 极化性: 25.659952 Å^3
• 极化表面积: 66.56 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: 1.48
• LOG S: -4.38
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 3