(2S,4S)-4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 434396
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: n1n(cc(n1)CC1CCCCC1)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CC1CCCCC1
• InChI: InChI=1S/C14H22N4O2/c19-14(20)13-7-12(8-15-13)18-9-11(16-17-18)6-10-4-2-1-3-5-10/h9-10,12-13,15H,1-8H2,(H,19,20)/t12-,13-/m0/s1
• InChIKey: OYONJQHNXVXQFC-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3000052
• H Acceptors: 5
• Molar Refractivity: 84.8081 cm^3
• Polarizability: 28.89539 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Donor: 2
• LogD (pH = 5.5): -0.74405867
• LogD (pH = 7.4): -0.74436677
• Log P: -0.7440515

供应商提供(Chembridge)

• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 1.84
• LOG S: -4.87