N-({1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxyacetamide

• ChemBase ID: 703808
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: N1(CC(CNC(=O)CO)CC1)Cc1ccc(C(C)(C)C)cc1
• Canonical SMILES: OCC(=O)NCC1CCN(C1)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-18(2,3)16-6-4-14(5-7-16)11-20-9-8-15(12-20)10-19-17(22)13-21/h4-7,15,21H,8-13H2,1-3H3,(H,19,22)
• InChIKey: SBKDELNYBOEJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxyacetamide
• IUPAC Traditional name: N-({1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxyacetamide
• Synonyms: N-{[1-(4-tert-butylbenzyl)pyrrolidin-3-yl]methyl}-2-hydroxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.634333
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4864194
• LogD (pH = 7.4): 0.09195435
• Log P: 1.730064
• Molar Refractivity: 89.9126 cm^3
• Polarizability: 34.971817 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.27
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6