3-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase ID: 722899
• Molecular Formular: C16H21F3N4OS
• Molecular Mass: 374.4243496
• Monoisotopic Mass: 374.13881697
• SMILES: N12[C@@H](C[C@H](NC(=O)Nc3ccc(SC(F)(F)F)cc3)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)Nc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C16H21F3N4OS/c1-22-6-7-23-9-12(8-13(23)10-22)21-15(24)20-11-2-4-14(5-3-11)25-16(17,18)19/h2-5,12-13H,6-10H2,1H3,(H2,20,21,24)/t12-,13-/m0/s1
• InChIKey: SQVYDCVWWQQLQX-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC Traditional name: 3-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• Synonyms: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-{4-[(trifluoromethyl)thio]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.175091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10600255
• LogD (pH = 7.4): 1.5909448
• Log P: 2.943546
• Molar Refractivity: 93.7859 cm^3
• Polarizability: 34.987637 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.99
• LOG S: -3.63
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 4