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

• ChemBase ID: 686387
• Molecular Formular: C18H23FN4O3
• Molecular Mass: 362.3986232
• Monoisotopic Mass: 362.17541884
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)NCc1cc(F)ccc1)C(C)C
• Canonical SMILES: O=C(N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C(C)C)NCc1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O3/c1-10(2)15-17(25)23-9-13(7-14(23)16(24)22-15)21-18(26)20-8-11-4-3-5-12(19)6-11/h3-6,10,13-15H,7-9H2,1-2H3,(H,22,24)(H2,20,21,26)/t13-,14-,15+/m0/s1
• InChIKey: XBEFCTHBNVOFAU-SOUVJXGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.023497
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.4086944
• LogD (pH = 7.4): 0.40860403
• Log P: 0.40869558
• Molar Refractivity: 92.1011 cm^3
• Polarizability: 35.492966 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: 1.85
• LOG S: -2.21
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3