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

• ChemBase ID: 314510
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: N1(C(=O)CCCc2c[nH]nc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C13H21N3O2/c1-10-8-16(9-13(10,2)18)12(17)5-3-4-11-6-14-15-7-11/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,14,15)/t10-,13+/m1/s1
• InChIKey: VMFTYLJAVYMAMV-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.042036
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46258107
• LogD (pH = 7.4): 0.4627231
• Log P: 0.462725
• Molar Refractivity: 69.7841 cm^3
• Polarizability: 26.666445 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.35
• LOG S: -2.64
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4