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

• ChemBase ID: 350046
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c2c(ccc1)cccc2)C(C)C
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C(C)C
• InChI: InChI=1S/C21H24N4O3/c1-12(2)18-20(27)25-11-14(10-17(25)19(26)24-18)22-21(28)23-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3,(H,24,26)(H2,22,23,28)/t14-,17-,18-/m0/s1
• InChIKey: OMGKOMIXRXHSSS-WBAXXEDZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.138596
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5485648
• LogD (pH = 7.4): 1.5484954
• Log P: 1.5485657
• Molar Refractivity: 105.2807 cm^3
• Polarizability: 41.37852 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: 2.67
• LOG S: -3.05
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2