1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 372837
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: n1n(c(c(c1C)CCC(=O)N1[C@H](COC)CCC1)C)C
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H25N3O2/c1-11-14(12(2)17(3)16-11)7-8-15(19)18-9-5-6-13(18)10-20-4/h13H,5-10H2,1-4H3/t13-/m0/s1
• InChIKey: ORYLSRIPSLBYLN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• Synonyms: 4-{3-[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]-3-oxopropyl}-1,3,5-trimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8708325
• LogD (pH = 7.4): 0.87332106
• Log P: 0.8733529
• Molar Refractivity: 90.4815 cm^3
• Polarizability: 30.17584 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.86
• LOG S: -1.97
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5