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

• ChemBase ID: 383869
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2501314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45946115
• LogD (pH = 7.4): -1.6655765
• Log P: 1.7706212
• Molar Refractivity: 79.8055 cm^3
• Polarizability: 30.902447 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -4.29
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4