3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-fluoro-2-methylphenyl)urea

• ChemBase ID: 823794
• 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)Nc1cc(ccc1C)F)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C19H26FN5O3/c1-11-5-6-12(20)8-15(11)24-19(28)22-13-9-16-17(26)23-14(4-2-3-7-21)18(27)25(16)10-13/h5-6,8,13-14,16H,2-4,7,9-10,21H2,1H3,(H,23,26)(H2,22,24,28)/t13-,14-,16-/m0/s1
• InChIKey: BYRPXCNJXKXRMZ-DZKIICNBSA-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-(5-fluoro-2-methylphenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-fluoro-2-methylphenyl)urea
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(5-fluoro-2-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.866773
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.82751
• LogD (pH = 7.4): -2.3890867
• Log P: -0.29087383
• Molar Refractivity: 102.4047 cm^3
• Polarizability: 38.767902 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.65
• LOG S: -1.43
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6