3-[(3S,7S,8aS)-3-(cyclohexylmethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-fluorophenyl)urea

• ChemBase ID: 339920
• Molecular Formular: C21H27FN4O3
• Molecular Mass: 402.4624832
• Monoisotopic Mass: 402.20671896
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(F)cccc1)CC1CCCCC1
• Canonical SMILES: O=C(Nc1ccccc1F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CC1CCCCC1
• InChI: InChI=1S/C21H27FN4O3/c22-15-8-4-5-9-16(15)25-21(29)23-14-11-18-19(27)24-17(20(28)26(18)12-14)10-13-6-2-1-3-7-13/h4-5,8-9,13-14,17-18H,1-3,6-7,10-12H2,(H,24,27)(H2,23,25,29)/t14-,17-,18-/m0/s1
• InChIKey: GMQPAJZIBMQPJF-WBAXXEDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,7S,8aS)-3-(cyclohexylmethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-fluorophenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-(cyclohexylmethyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-fluorophenyl)urea
• Synonyms: N-[(3S,7S,8aS)-3-(cyclohexylmethyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(2-fluorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.48205
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9383819
• LogD (pH = 7.4): 1.9380654
• Log P: 1.938386
• Molar Refractivity: 105.7257 cm^3
• Polarizability: 40.25732 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.21
• LOG S: -3.71
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4