2-(dimethyl-1,3-thiazol-5-yl)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 540684
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: c1(CC(=O)N2[C@@H](COC)CCC2)sc(nc1C)C
• Canonical SMILES: COC[C@H]1CCCN1C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C13H20N2O2S/c1-9-12(18-10(2)14-9)7-13(16)15-6-4-5-11(15)8-17-3/h11H,4-8H2,1-3H3/t11-/m1/s1
• InChIKey: FLJQVBGTXMKERN-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
• Synonyms: 5-{2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2,4-dimethyl-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7137796
• LogD (pH = 7.4): 0.715636
• Log P: 0.71565974
• Molar Refractivity: 71.2606 cm^3
• Polarizability: 27.562109 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.82
• LOG S: -1.86
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4