(3S,4S)-4-propyl-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 732919
• Molecular Formular: C11H18N4O2
• Molecular Mass: 238.28622
• Monoisotopic Mass: 238.14297584
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1nn[nH]c1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1nn[nH]c1
• InChI: InChI=1S/C11H18N4O2/c1-2-3-8-5-15(7-10(8)11(16)17)6-9-4-12-14-13-9/h4,8,10H,2-3,5-7H2,1H3,(H,16,17)(H,12,13,14)/t8-,10-/m1/s1
• InChIKey: AMQBJYYKKLHFQY-PSASIEDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propyl-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-propyl-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-propyl-1-(1H-1,2,3-triazol-4-ylmethyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1881456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7656276
• LogD (pH = 7.4): -1.8329097
• Log P: -1.7664622
• Molar Refractivity: 63.4234 cm^3
• Polarizability: 24.18738 Å^3
• Polar Surface Area: 82.11 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: 0.97
• LOG S: -3.84
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5