(3S,4S)-4-cyclopropyl-1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 606025
• 分子式: C16H20FNO2
• 平均质量: 277.3339032
• 单一同位素质量: 277.14780711
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1c(c(F)ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1cccc(c1C)F
• InChI: InChI=1S/C16H20FNO2/c1-10-12(3-2-4-15(10)17)7-18-8-13(11-5-6-11)14(9-18)16(19)20/h2-4,11,13-14H,5-9H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: HBERSXOKLYIFID-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(3-fluoro-2-methylbenzyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5496945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25384825
• LogD (pH = 7.4): 0.25603852
• Log P: 0.25704375
• 摩尔折射率: 75.3042 cm^3
• 极化性: 28.915604 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.67
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4