4-[(2S)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidine-2-carbonyl]morpholine

• ChemBase ID: 449036
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: c1(ncc(s1)CN1[C@H](C(=O)N2CCOCC2)CCC1)c1c(C)cccc1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1cnc(s1)c1ccccc1C)N1CCOCC1
• InChI: InChI=1S/C20H25N3O2S/c1-15-5-2-3-6-17(15)19-21-13-16(26-19)14-23-8-4-7-18(23)20(24)22-9-11-25-12-10-22/h2-3,5-6,13,18H,4,7-12,14H2,1H3/t18-/m0/s1
• InChIKey: VVJQUGONRVZAAA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[(2S)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidine-2-carbonyl]morpholine
• Synonyms: 4-(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-L-prolyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.74194276
• LogD (pH = 7.4): 2.3909252
• Log P: 2.7617126
• Molar Refractivity: 113.797 cm^3
• Polarizability: 40.526264 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.79
• LOG S: -4.29
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4