(3R,4R)-3-hydroxy-N-(2-methylphenyl)-4-{[(5-methylpyrazin-2-yl)methyl]amino}pyrrolidine-1-carboxamide

• ChemBase ID: 681877
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)Nc2c(C)cccc2)C[C@H]([C@@H](C1)O)NCc1ncc(nc1)C
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NCc1cnc(cn1)C)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C18H23N5O2/c1-12-5-3-4-6-15(12)22-18(25)23-10-16(17(24)11-23)21-9-14-8-19-13(2)7-20-14/h3-8,16-17,21,24H,9-11H2,1-2H3,(H,22,25)/t16-,17-/m1/s1
• InChIKey: GEXXFSBOJXDMRR-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-hydroxy-N-(2-methylphenyl)-4-{[(5-methylpyrazin-2-yl)methyl]amino}pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-3-hydroxy-N-(2-methylphenyl)-4-{[(5-methylpyrazin-2-yl)methyl]amino}pyrrolidine-1-carboxamide
• Synonyms: (3R*,4R*)-3-hydroxy-N-(2-methylphenyl)-4-{[(5-methyl-2-pyrazinyl)methyl]amino}-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.482033
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2510694
• LogD (pH = 7.4): 0.094383426
• Log P: 0.23365827
• Molar Refractivity: 95.1885 cm^3
• Polarizability: 36.463905 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.25
• LOG S: -2.79
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 4