1-(3-fluoro-5-methylphenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea

• ChemBase ID: 360142
• Molecular Formular: C13H18FN3O
• Molecular Mass: 251.2999232
• Monoisotopic Mass: 251.14339043
• SMILES: C(=O)(Nc1cc(cc(c1)C)F)NC[C@H]1NCCC1
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)F)NC[C@@H]1CCCN1
• InChI: InChI=1S/C13H18FN3O/c1-9-5-10(14)7-12(6-9)17-13(18)16-8-11-3-2-4-15-11/h5-7,11,15H,2-4,8H2,1H3,(H2,16,17,18)/t11-/m0/s1
• InChIKey: JPNQELASUJIWIF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-5-methylphenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea
• IUPAC Traditional name: 1-(3-fluoro-5-methylphenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea
• Synonyms: N-(3-fluoro-5-methylphenyl)-N'-[(2S)-pyrrolidin-2-ylmethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.032835
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.377118
• LogD (pH = 7.4): -1.0406379
• Log P: 1.8583711
• Molar Refractivity: 69.6876 cm^3
• Polarizability: 25.947697 Å^3
• Polar Surface Area: 53.16 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: 2.1
• LOG S: -2.83
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3