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

• ChemBase编号: 444896
• 分子式: C13H16FNO3
• 平均质量: 253.2694432
• 单一同位素质量: 253.1114216
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]([C@@H](C1)c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C13H16FNO3/c14-10-3-1-2-9(6-10)11-7-15(4-5-16)8-12(11)13(17)18/h1-3,6,11-12,16H,4-5,7-8H2,(H,17,18)/t11-,12+/m0/s1
• InChIKey: ZJGOSVBSIQPJDX-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-(2-hydroxyethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(2-hydroxyethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(2-hydroxyethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2913475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8034382
• LogD (pH = 7.4): -1.8188058
• Log P: -1.8024151
• 摩尔折射率: 64.6903 cm^3
• 极化性: 24.868254 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 1.34
• LOG S: -4.26
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4