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

• ChemBase ID: 550921
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: n1n(cc(n1)c1cc(OC)ccc1)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)O
• InChI: InChI=1S/C14H16N4O3/c1-21-11-4-2-3-9(5-11)13-8-18(17-16-13)10-6-12(14(19)20)15-7-10/h2-5,8,10,12,15H,6-7H2,1H3,(H,19,20)/t10-,12-/m0/s1
• InChIKey: ONJHLPOXBRYOQH-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4456682
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3021225
• LogD (pH = 7.4): -1.3024386
• Log P: -1.3021102
• Molar Refractivity: 85.6667 cm^3
• Polarizability: 30.25495 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.31
• LOG S: -3.64
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 4