3-ethyl-1-{[1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase ID: 342074
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: N1(Cc2c3c(ccc2)cccc3)CC(CNC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)NCC1CCN(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H25N3O/c1-2-20-19(23)21-12-15-10-11-22(13-15)14-17-8-5-7-16-6-3-4-9-18(16)17/h3-9,15H,2,10-14H2,1H3,(H2,20,21,23)
• InChIKey: KMAOCIAICCIUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-{[1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methyl}urea
• IUPAC Traditional name: 3-ethyl-1-{[1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methyl}urea
• Synonyms: N-ethyl-N'-{[1-(1-naphthylmethyl)pyrrolidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.440721
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1569278
• LogD (pH = 7.4): 0.09448655
• Log P: 2.238671
• Molar Refractivity: 94.3167 cm^3
• Polarizability: 37.59645 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.61
• LOG S: -3.7
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5