(3S,4S)-1-[(1-benzyl-1H-imidazol-5-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 633294
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1n(cnc1)Cc1ccccc1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)Cc1cncn1Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-21(27)19-14-24(13-18(19)20-8-4-5-9-23-20)12-17-10-22-15-25(17)11-16-6-2-1-3-7-16/h1-10,15,18-19H,11-14H2,(H,26,27)/t18-,19-/m1/s1
• InChIKey: GQDNMSJXTNXSGT-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(1-benzyl-1H-imidazol-5-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(3-benzylimidazol-4-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(1-benzyl-1H-imidazol-5-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1832051
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8612347
• LogD (pH = 7.4): -0.642475
• Log P: -0.63570434
• Molar Refractivity: 102.504 cm^3
• Polarizability: 39.545395 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -3.35
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6