(2S,4S)-4-(4-{[(tert-butylcarbamoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 856583
• Molecular Formular: C14H24N6O3
• Molecular Mass: 324.37876
• Monoisotopic Mass: 324.19098866
• SMILES: n1n(cc(n1)CN(C(=O)NC(C)(C)C)C)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C14H24N6O3/c1-14(2,3)16-13(23)19(4)7-9-8-20(18-17-9)10-5-11(12(21)22)15-6-10/h8,10-11,15H,5-7H2,1-4H3,(H,16,23)(H,21,22)/t10-,11-/m0/s1
• InChIKey: WQVJJHFJMBBFRS-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(4-{[(tert-butylcarbamoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-(4-{[(tert-butylcarbamoyl)(methyl)amino]methyl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-(4-{[[(tert-butylamino)carbonyl](methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1616396
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.983674
• LogD (pH = 7.4): -2.9840298
• Log P: -2.9836729
• Molar Refractivity: 94.11 cm^3
• Polarizability: 32.114475 Å^3
• Polar Surface Area: 112.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.95
• LOG S: -4.13
• Polar Surface Area: 112.38 Å^2
• Rotatable Bonds: 5