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

• ChemBase ID: 834320
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccccc1)C(C)C
• Canonical SMILES: O=C(Nc1ccccc1)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C(C)C
• InChI: InChI=1S/C17H22N4O3/c1-10(2)14-16(23)21-9-12(8-13(21)15(22)20-14)19-17(24)18-11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3,(H,20,22)(H2,18,19,24)/t12-,13-,14+/m0/s1
• InChIKey: MUHOGRXAFDIGPT-MELADBBJSA-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-phenylurea
• IUPAC Traditional name: 3-[(3R,7S,8aS)-3-isopropyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenylurea
• Synonyms: N-[(3R,7S,8aS)-3-isopropyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-phenylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034758
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5590879
• LogD (pH = 7.4): 0.5589998
• Log P: 0.559089
• Molar Refractivity: 88.8305 cm^3
• Polarizability: 33.918842 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.5
• LOG S: -1.7
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2