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

• ChemBase ID: 633268
• 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)Nc1ccc(cc1)C(C)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C
• InChI: InChI=1S/C18H24N4O3/c1-10(2)12-4-6-13(7-5-12)20-18(25)21-14-8-15-16(23)19-11(3)17(24)22(15)9-14/h4-7,10-11,14-15H,8-9H2,1-3H3,(H,19,23)(H2,20,21,25)/t11-,14+,15+/m1/s1
• InChIKey: GCARLOOWPKXOKX-UGFHNGPFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002317
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9166017
• LogD (pH = 7.4): 0.91650677
• Log P: 0.9166029
• Molar Refractivity: 94.0257 cm^3
• Polarizability: 35.67579 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: 2.0
• LOG S: -2.04
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2