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

• ChemBase ID: 791378
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)C)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: Cc1c(NC(=O)N[C@H]2CC[C@H]2N)cccc1Cl
• InChI: InChI=1S/C12H16ClN3O/c1-7-8(13)3-2-4-10(7)15-12(17)16-11-6-5-9(11)14/h2-4,9,11H,5-6,14H2,1H3,(H2,15,16,17)/t9-,11+/m1/s1
• InChIKey: JKOLKHXHXSOQHW-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.434683
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.007913
• LogD (pH = 7.4): 0.1305231
• Log P: 1.9469006
• Molar Refractivity: 69.1716 cm^3
• Polarizability: 26.308899 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.04
• LOG S: -2.79
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2