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

• ChemBase ID: 855697
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C18H24N4O3/c1-2-3-4-12-5-7-13(8-6-12)20-18(25)21-14-9-15-17(24)19-10-16(23)22(15)11-14/h5-8,14-15H,2-4,9-11H2,1H3,(H,19,24)(H2,20,21,25)/t14-,15+/m1/s1
• InChIKey: RUILTPWACFHKCJ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.122237
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.949956
• LogD (pH = 7.4): 0.94988394
• Log P: 0.9499569
• Molar Refractivity: 94.1852 cm^3
• Polarizability: 35.67641 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.14
• LOG S: -3.54
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5