(2S)-1-(3-cyclopentaneamidobenzoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 408863
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: N1(C(=O)c2cc(NC(=O)C3CCCC3)ccc2)[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)O)c1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C18H22N2O4/c21-16(12-5-1-2-6-12)19-14-8-3-7-13(11-14)17(22)20-10-4-9-15(20)18(23)24/h3,7-8,11-12,15H,1-2,4-6,9-10H2,(H,19,21)(H,23,24)/t15-/m0/s1
• InChIKey: ZLZZLLJECAJHJE-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(3-cyclopentaneamidobenzoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(3-cyclopentaneamidobenzoyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-{3-[(cyclopentylcarbonyl)amino]benzoyl}pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3537338
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14186324
• LogD (pH = 7.4): -1.1405358
• Log P: 2.2736192
• Molar Refractivity: 89.7649 cm^3
• Polarizability: 33.714108 Å^3
• Polar Surface Area: 86.71 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: 2.12
• LOG S: -3.42
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4