(2S,4S)-4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 721742
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: n1n(cc(n1)C1CCCC1)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C12H18N4O2/c17-12(18)10-5-9(6-13-10)16-7-11(14-15-16)8-3-1-2-4-8/h7-10,13H,1-6H2,(H,17,18)/t9-,10-/m0/s1
• InChIKey: OFCBXSMFCATUKB-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-(4-cyclopentyl-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3586019
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3772279
• LogD (pH = 7.4): -1.3775356
• Log P: -1.3772187
• Molar Refractivity: 75.632 cm^3
• Polarizability: 25.231806 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -3.74
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3