3-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenylurea

• ChemBase ID: 683647
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccccc1)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1)C
• InChI: InChI=1S/C18H24N4O3/c1-11(2)8-14-17(24)22-10-13(9-15(22)16(23)21-14)20-18(25)19-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,21,23)(H2,19,20,25)/t13-,14+,15-/m0/s1
• InChIKey: SRKGGGDWPUCGSJ-ZNMIVQPWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.124056
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.925703
• LogD (pH = 7.4): 0.9256313
• Log P: 0.9257039
• Molar Refractivity: 93.5085 cm^3
• Polarizability: 35.75271 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: 2.03
• LOG S: -1.88
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3