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

• ChemBase ID: 576147
• Molecular Formular: C19H26FN5O3
• Molecular Mass: 391.4398432
• Monoisotopic Mass: 391.20196794
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)NCc1cc(F)ccc1)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C19H26FN5O3/c20-13-5-3-4-12(8-13)10-22-19(28)23-14-9-16-17(26)24-15(6-1-2-7-21)18(27)25(16)11-14/h3-5,8,14-16H,1-2,6-7,9-11,21H2,(H,24,26)(H2,22,23,28)/t14-,15-,16-/m0/s1
• InChIKey: AQWYBBRBLBDLTH-JYJNAYRXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.213836
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.6344445
• LogD (pH = 7.4): -3.20769
• Log P: -0.88730866
• Molar Refractivity: 100.4177 cm^3
• Polarizability: 38.84967 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.63
• LOG S: -1.24
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 7