1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase ID: 374904
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CN(CC(=O)N1C[C@](C(C1)(C)C)(C)O)Cc1ccncc1
• InChI: InChI=1S/C16H25N3O2/c1-15(2)11-19(12-16(15,3)21)14(20)10-18(4)9-13-5-7-17-8-6-13/h5-8,21H,9-12H2,1-4H3/t16-/m0/s1
• InChIKey: OCYHXLPEUJISKX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• Synonyms: (3R)-3,4,4-trimethyl-1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0457109
• LogD (pH = 7.4): 0.21676914
• Log P: 0.32571465
• Molar Refractivity: 82.4004 cm^3
• Polarizability: 32.308064 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -0.67
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4