(3S,4R)-4-(3-fluorophenyl)-1-(furan-3-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 431846
• 分子式: C16H16FNO3
• 平均质量: 289.3015432
• 单一同位素质量: 289.1114216
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1cocc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccc(c1)F)Cc1cocc1
• InChI: InChI=1S/C16H16FNO3/c17-13-3-1-2-12(6-13)14-8-18(9-15(14)16(19)20)7-11-4-5-21-10-11/h1-6,10,14-15H,7-9H2,(H,19,20)/t14-,15+/m0/s1
• InChIKey: VDAUSJYBXAYZCX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-(furan-3-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(furan-3-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(3-furylmethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5791705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24951239
• LogD (pH = 7.4): -0.25740743
• Log P: -0.24691482
• 摩尔折射率: 75.524 cm^3
• 极化性: 28.841293 Å^3
• 极化表面积: 53.68 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.32
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4