1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea

• ChemBase ID: 658013
• Molecular Formular: C17H25ClN4O3
• Molecular Mass: 368.8584
• Monoisotopic Mass: 368.16151836
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OC)Nc1cc(N2CCOCC2)ccc1Cl
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cc(ccc1Cl)N1CCOCC1)C
• InChI: InChI=1S/C17H25ClN4O3/c1-21-10-15(16(11-21)24-2)20-17(23)19-14-9-12(3-4-13(14)18)22-5-7-25-8-6-22/h3-4,9,15-16H,5-8,10-11H2,1-2H3,(H2,19,20,23)/t15-,16-/m0/s1
• InChIKey: RBNGGIXQOQCAFM-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea
• Synonyms: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-[(3S*,4S*)-4-methoxy-1-methylpyrrolidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.083136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6357982
• LogD (pH = 7.4): 1.0599594
• Log P: 1.514353
• Molar Refractivity: 99.2363 cm^3
• Polarizability: 37.434322 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -2.73
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 4