1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 484954
• Molecular Formular: C15H24N2O2S
• Molecular Mass: 296.42826
• Monoisotopic Mass: 296.15584902
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCc1scnc1C
• InChI: InChI=1S/C15H24N2O2S/c1-10(2)15(19)8-17(7-11(15)3)14(18)6-5-13-12(4)16-9-20-13/h9-11,19H,5-8H2,1-4H3/t11-,15-/m1/s1
• InChIKey: ULPUYUXRGCJNGN-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: (3R*,4R*)-3-isopropyl-4-methyl-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5237365
• LogD (pH = 7.4): 1.5240656
• Log P: 1.5240699
• Molar Refractivity: 80.2293 cm^3
• Polarizability: 31.238537 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -2.57
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4