(3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 710800
• 分子式: C18H20FNO3
• 平均质量: 317.3547032
• 单一同位素质量: 317.14272173
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1oc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(o1)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C18H20FNO3/c1-2-14-6-7-15(23-14)9-20-10-16(17(11-20)18(21)22)12-4-3-5-13(19)8-12/h3-8,16-17H,2,9-11H2,1H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: VEGOXKIKKWYMQA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-ethyl-2-furyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6461077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3910432
• LogD (pH = 7.4): 0.3871919
• Log P: 0.39421907
• 摩尔折射率: 85.0752 cm^3
• 极化性: 32.43271 Å^3
• 极化表面积: 53.68 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: 3.27
• LOG S: -6.38
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5