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

• ChemBase编号: 718897
• 分子式: C14H17FN2O3
• 平均质量: 280.2947832
• 单一同位素质量: 280.12232063
• SMILES: [C@@H]1([C@@H](CN(C1)CCC(=O)N)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: NC(=O)CCN1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C14H17FN2O3/c15-10-3-1-9(2-4-10)11-7-17(6-5-13(16)18)8-12(11)14(19)20/h1-4,11-12H,5-8H2,(H2,16,18)(H,19,20)/t11-,12+/m0/s1
• InChIKey: LVFIGGYRFXNPKY-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3065348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2084892
• LogD (pH = 7.4): -2.2086453
• Log P: -2.2069843
• 摩尔折射率: 71.0042 cm^3
• 极化性: 27.315763 Å^3
• 极化表面积: 83.63 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: 2
• Log P: -0.01
• LOG S: -2.55
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 5