1-(3-chloro-2,6-dimethylphenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea

• ChemBase ID: 819245
• Molecular Formular: C14H20ClN3O
• Molecular Mass: 281.7811
• Monoisotopic Mass: 281.12948996
• SMILES: c1(c(c(ccc1C)Cl)C)NC(=O)NC[C@H]1NCCC1
• Canonical SMILES: O=C(Nc1c(C)ccc(c1C)Cl)NC[C@@H]1CCCN1
• InChI: InChI=1S/C14H20ClN3O/c1-9-5-6-12(15)10(2)13(9)18-14(19)17-8-11-4-3-7-16-11/h5-6,11,16H,3-4,7-8H2,1-2H3,(H2,17,18,19)/t11-/m0/s1
• InChIKey: LVPJDAXQGLIOHF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2,6-dimethylphenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea
• IUPAC Traditional name: 1-(3-chloro-2,6-dimethylphenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea
• Synonyms: N-(3-chloro-2,6-dimethylphenyl)-N'-[(2S)-pyrrolidin-2-ylmethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.625313
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.40235445
• LogD (pH = 7.4): -0.06589589
• Log P: 2.8331354
• Molar Refractivity: 79.3172 cm^3
• Polarizability: 29.904222 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: 3.14
• LOG S: -3.94
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3