1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 502182
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: C(=O)(N1[C@@H](COC)CCC1)Cc1nc(sc1)C
• Canonical SMILES: COC[C@H]1CCCN1C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C12H18N2O2S/c1-9-13-10(8-17-9)6-12(15)14-5-3-4-11(14)7-16-2/h8,11H,3-7H2,1-2H3/t11-/m1/s1
• InChIKey: QJOBWLBVFXEAEU-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.83634317
• LogD (pH = 7.4): 0.8376834
• Log P: 0.8377005
• Molar Refractivity: 66.513 cm^3
• Polarizability: 25.809988 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: 0.36
• LOG S: -1.36
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4