(2S)-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 383869
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C17H19NO4/c1-17(2,22)9-8-12-5-3-6-13(11-12)15(19)18-10-4-7-14(18)16(20)21/h3,5-6,11,14,22H,4,7,10H2,1-2H3,(H,20,21)/t14-/m0/s1
• InChIKey: HEBHESDCPXSAMD-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
• 别名: 1-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-L-proline

理论计算性质

JChem

• Acid pKa: 3.2501314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45946115
• LogD (pH = 7.4): -1.6655765
• Log P: 1.7706212
• 摩尔折射率: 79.8055 cm^3
• 极化性: 30.902447 Å^3
• 极化表面积: 77.84 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: 0.68
• LOG S: -4.29
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4