(3S,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 476547
• 分子式: C16H22FNO3
• 平均质量: 295.3491832
• 单一同位素质量: 295.15837179
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(ccc(c1)OC)F)C(C)C)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O)F
• InChI: InChI=1S/C16H22FNO3/c1-10(2)13-8-18(9-14(13)16(19)20)7-11-6-12(21-3)4-5-15(11)17/h4-6,10,13-14H,7-9H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: VZYUQIYEXGZIRH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(2-fluoro-5-methoxybenzyl)-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.225251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.049559165
• LogD (pH = 7.4): 0.041749332
• Log P: 0.05059341
• 摩尔折射率: 78.5284 cm^3
• 极化性: 30.411362 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.83
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5