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

• ChemBase ID: 590563
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)Cc1csc(n1)C
• InChI: InChI=1S/C12H18N2O2S/c1-8-5-14(7-12(8,3)16)11(15)4-10-6-17-9(2)13-10/h6,8,16H,4-5,7H2,1-3H3/t8-,12+/m1/s1
• InChIKey: BSVIPHPVHUJHEC-PELKAZGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: (3R*,4R*)-3,4-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4357542
• LogD (pH = 7.4): 0.4370944
• Log P: 0.43711153
• Molar Refractivity: 66.1718 cm^3
• Polarizability: 25.740334 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.22
• LOG S: -2.55
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2