(2S,4S)-4-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 857953
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(n(cnc1c1ccccc1)[C@H]1C[C@H](N(C1)C)C(=O)O)c1ncc[nH]1
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)O)n1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-22-10-13(9-14(22)18(24)25)23-11-21-15(12-5-3-2-4-6-12)16(23)17-19-7-8-20-17/h2-8,11,13-14H,9-10H2,1H3,(H,19,20)(H,24,25)/t13-,14-/m0/s1
• InChIKey: XXAXKVSVTMRGSL-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (4S)-1-methyl-4-(5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5477461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4867444
• LogD (pH = 7.4): -1.1436534
• Log P: -1.1437691
• Molar Refractivity: 103.0232 cm^3
• Polarizability: 37.53165 Å^3
• Polar Surface Area: 87.04 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: 2.36
• LOG S: -5.75
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4