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

• ChemBase ID: 372844
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: N1(C(=O)Nc2c(C)cccc2)C[C@H]([C@@H](C1)O)NCCN1CCOCC1
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NCCN1CCOCC1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C18H28N4O3/c1-14-4-2-3-5-15(14)20-18(24)22-12-16(17(23)13-22)19-6-7-21-8-10-25-11-9-21/h2-5,16-17,19,23H,6-13H2,1H3,(H,20,24)/t16-,17-/m1/s1
• InChIKey: GMCFMFRAANKJTC-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.482149
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4200304
• LogD (pH = 7.4): -0.80523396
• Log P: 0.53183204
• Molar Refractivity: 97.914 cm^3
• Polarizability: 37.599403 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.51
• LOG S: -2.62
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 5