1-(naphthalen-2-yl)-3-{2-[(2S)-pyrrolidin-2-yl]ethyl}urea

• ChemBase ID: 439303
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: C(=O)(Nc1cc2c(cc1)cccc2)NCC[C@H]1NCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cccc2)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C17H21N3O/c21-17(19-11-9-15-6-3-10-18-15)20-16-8-7-13-4-1-2-5-14(13)12-16/h1-2,4-5,7-8,12,15,18H,3,6,9-11H2,(H2,19,20,21)/t15-/m0/s1
• InChIKey: ILDJSYLYUCWLSL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-2-yl)-3-{2-[(2S)-pyrrolidin-2-yl]ethyl}urea
• IUPAC Traditional name: 1-(naphthalen-2-yl)-3-{2-[(2S)-pyrrolidin-2-yl]ethyl}urea
• Synonyms: N-2-naphthyl-N'-{2-[(2S)-pyrrolidin-2-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.427357
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.98900336
• LogD (pH = 7.4): -0.89541364
• Log P: 2.2516844
• Molar Refractivity: 85.7456 cm^3
• Polarizability: 33.893288 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.74
• LOG S: -3.61
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 4