1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 428897
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: N1(C(=O)CCc2cn(nc2)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCc1cnn(c1)C
• InChI: InChI=1S/C13H21N3O2/c1-10-7-16(9-13(10,2)18)12(17)5-4-11-6-14-15(3)8-11/h6,8,10,18H,4-5,7,9H2,1-3H3/t10-,13+/m1/s1
• InChIKey: WHRNTLICVBPTGV-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• Synonyms: (3R*,4R*)-3,4-dimethyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14172898
• LogD (pH = 7.4): 0.14183109
• Log P: 0.14183243
• Molar Refractivity: 80.3991 cm^3
• Polarizability: 26.587679 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.2
• LOG S: -2.17
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3