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

• ChemBase ID: 415650
• Molecular Formular: C11H18N4O2
• Molecular Mass: 238.28622
• Monoisotopic Mass: 238.14297584
• SMILES: n1n(cc(n1)CC(C)C)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: CC(Cc1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)O)C
• InChI: InChI=1S/C11H18N4O2/c1-7(2)3-8-6-15(14-13-8)9-4-10(11(16)17)12-5-9/h6-7,9-10,12H,3-5H2,1-2H3,(H,16,17)/t9-,10-/m0/s1
• InChIKey: GLDJONCVMBAYKC-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.300352
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6140387
• LogD (pH = 7.4): -1.6143467
• Log P: -1.6140317
• Molar Refractivity: 72.8073 cm^3
• Polarizability: 24.116066 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.66
• LOG S: -3.57
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4