2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 557279
• Molecular Formular: C15H25N3O2S
• Molecular Mass: 311.4429
• Monoisotopic Mass: 311.16674806
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H25N3O2S/c1-10-14(21-11(2)16-10)5-15(20)18-7-12(6-17(3)4)13(8-18)9-19/h12-13,19H,5-9H2,1-4H3/t12-,13-/m1/s1
• InChIKey: IUPJCBORSKUQDO-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• Synonyms: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9440095
• LogD (pH = 7.4): -2.4594188
• Log P: -0.6486834
• Molar Refractivity: 84.8767 cm^3
• Polarizability: 32.688293 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.26
• LOG S: -2.56
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5