(3S,4R)-1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 455070
• 分子式: C18H17FN2O4
• 平均质量: 344.3369832
• 单一同位素质量: 344.11723525
• SMILES: N1(C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)C(=O)Cc1cc(c(cc1)O)F
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C18H17FN2O4/c19-15-7-11(1-2-16(15)22)8-17(23)21-9-13(14(10-21)18(24)25)12-3-5-20-6-4-12/h1-7,13-14,22H,8-10H2,(H,24,25)/t13-,14+/m0/s1
• InChIKey: RBIHIAIVZDFOSS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-fluoro-4-hydroxyphenyl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3222642
• LogD (pH = 7.4): -1.9519316
• Log P: 0.18917778
• 摩尔折射率: 87.2151 cm^3
• 极化性: 33.26244 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.841674

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -0.62
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4