(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 567398
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)C1CCCCC1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H27N3O2/c26-22(27)20-15-25(14-19(20)17-7-3-1-4-8-17)13-16-11-23-21(24-12-16)18-9-5-2-6-10-18/h1,3-4,7-8,11-12,18-20H,2,5-6,9-10,13-15H2,(H,26,27)/t19-,20+/m0/s1
• InChIKey: OJZIGGGKIUFLFZ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.971126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8548417
• LogD (pH = 7.4): 0.8472111
• Log P: 0.8553059
• Molar Refractivity: 105.2851 cm^3
• Polarizability: 40.728706 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -6.37
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5