(3S,4R)-1-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 328079
• 分子式: C14H18FNO4
• 平均质量: 283.2954232
• 单一同位素质量: 283.12198628
• SMILES: [C@@H]1([C@@H](CN(C1)C(CO)CO)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OCC(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F)CO
• InChI: InChI=1S/C14H18FNO4/c15-10-3-1-9(2-4-10)12-5-16(11(7-17)8-18)6-13(12)14(19)20/h1-4,11-13,17-18H,5-8H2,(H,19,20)/t12-,13+/m0/s1
• InChIKey: JRFOWGQRXPLLHB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[2-hydroxy-1-(hydroxymethyl)ethyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.273164
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4354303
• LogD (pH = 7.4): -2.4426975
• Log P: -2.434235
• 摩尔折射率: 70.6528 cm^3
• 极化性: 27.36685 Å^3
• 极化表面积: 81.0 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: 5
• 质子供体: 3
• Log P: 1.51
• LOG S: -4.63
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 5