2-(dimethyl-1,3-thiazol-5-yl)-1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 850540
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C15H23N3O3S/c1-10-14(22-11(2)16-10)7-15(20)18-8-12(13(19)9-18)17-3-5-21-6-4-17/h12-13,19H,3-9H2,1-2H3/t12-,13-/m0/s1
• InChIKey: JMURIHZLFVURMY-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]ethanone
• Synonyms: (3S*,4S*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165502
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3477284
• LogD (pH = 7.4): -0.66639566
• Log P: -0.64487803
• Molar Refractivity: 83.7632 cm^3
• Polarizability: 32.69895 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.94
• LOG S: -2.08
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3