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

• ChemBase ID: 737511
• Molecular Formular: C11H18N4O2
• Molecular Mass: 238.28622
• Monoisotopic Mass: 238.14297584
• SMILES: n1n(cc(n1)CCCC)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: CCCCc1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)O
• InChI: InChI=1S/C11H18N4O2/c1-2-3-4-8-7-15(14-13-8)9-5-10(11(16)17)12-6-9/h7,9-10,12H,2-6H2,1H3,(H,16,17)/t9-,10-/m0/s1
• InChIKey: OEXBDPMHFODCHX-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.391054
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4564899
• LogD (pH = 7.4): -1.456792
• Log P: -1.4564791
• Molar Refractivity: 72.8597 cm^3
• Polarizability: 24.116158 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.85
• LOG S: -3.73
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5