(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 525935
• 分子式: C18H18FNO4
• 平均质量: 331.3382232
• 单一同位素质量: 331.12198628
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccc(cc2)F)C(=O)O)c(oc(c1)C)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H18FNO4/c1-10-7-14(11(2)24-10)17(21)20-8-15(16(9-20)18(22)23)12-3-5-13(19)6-4-12/h3-7,15-16H,8-9H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: AFDPXUOORZUWHK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,5-dimethyl-3-furoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.489129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1865612
• LogD (pH = 7.4): -0.58121717
• Log P: 2.2365346
• 摩尔折射率: 86.1525 cm^3
• 极化性: 31.91039 Å^3
• 极化表面积: 70.75 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: 1
• Log P: 2.7
• LOG S: -3.92
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3