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

• ChemBase ID: 585344
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1n(cnc1)C1CCCCC1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C20H26N4O2/c25-20(26)18-13-23(12-17(18)19-8-4-5-9-22-19)11-16-10-21-14-24(16)15-6-2-1-3-7-15/h4-5,8-10,14-15,17-18H,1-3,6-7,11-13H2,(H,25,26)/t17-,18-/m1/s1
• InChIKey: AKGLRZBTOYERKU-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -3.58
• Polar Surface Area: 71.25 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.217207
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.80014294
• LogD (pH = 7.4): -0.5699706
• Log P: -0.56431216
• Molar Refractivity: 98.9056 cm^3
• Polarizability: 38.434322 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5