3-[(1S,2R)-2-aminocyclobutyl]-1-[(4-methylphenyl)methyl]urea

• ChemBase ID: 704239
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C(=O)(N[C@@H]1[C@@H](CC1)N)NCc1ccc(cc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C13H19N3O/c1-9-2-4-10(5-3-9)8-15-13(17)16-12-7-6-11(12)14/h2-5,11-12H,6-8,14H2,1H3,(H2,15,16,17)/t11-,12+/m1/s1
• InChIKey: ZUUUJFSDYYSGPZ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,2R)-2-aminocyclobutyl]-1-[(4-methylphenyl)methyl]urea
• IUPAC Traditional name: 3-[(1S,2R)-2-aminocyclobutyl]-1-[(4-methylphenyl)methyl]urea
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-N'-(4-methylbenzyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.223752
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.9050542
• LogD (pH = 7.4): -0.76662326
• Log P: 1.0497606
• Molar Refractivity: 67.421 cm^3
• Polarizability: 26.279682 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 0.64
• LOG S: -1.45
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3