3-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-chloro-3,5-difluorophenyl)urea

• ChemBase ID: 342480
• Molecular Formular: C15H19ClF2N4O
• Molecular Mass: 344.7873664
• Monoisotopic Mass: 344.12154537
• SMILES: N12[C@@H](C[C@H](NC(=O)Nc3c(c(cc(c3)F)F)Cl)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)Nc1cc(F)cc(c1Cl)F
• InChI: InChI=1S/C15H19ClF2N4O/c1-21-2-3-22-7-10(6-11(22)8-21)19-15(23)20-13-5-9(17)4-12(18)14(13)16/h4-5,10-11H,2-3,6-8H2,1H3,(H2,19,20,23)/t10-,11-/m0/s1
• InChIKey: TYOORFSZLSIJHQ-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-chloro-3,5-difluorophenyl)urea
• IUPAC Traditional name: 3-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-1-(2-chloro-3,5-difluorophenyl)urea
• Synonyms: N-(2-chloro-3,5-difluorophenyl)-N'-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2
• Log P: 2.31
• LOG S: -3.69

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.671974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.163765
• LogD (pH = 7.4): 0.5426254
• Log P: 1.8642683
• Molar Refractivity: 86.038 cm^3
• Polarizability: 32.2084 Å^3
• Polar Surface Area: 47.61 Å^2