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

• ChemBase ID: 482514
• 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)CC)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CC
• InChI: InChI=1S/C18H24N4O3/c1-3-11-5-7-12(8-6-11)19-18(25)20-13-9-15-16(23)21-14(4-2)17(24)22(15)10-13/h5-8,13-15H,3-4,9-10H2,1-2H3,(H,21,23)(H2,19,20,25)/t13-,14-,15-/m0/s1
• InChIKey: OVTJKPILBYEKSB-KKUMJFAQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 3
• Log P: 2.13
• LOG S: -2.58
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.1521051
• LogD (pH = 7.4): 1.1520164
• Log P: 1.1521062
• Molar Refractivity: 94.0011 cm^3
• Polarizability: 35.67658 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.03187
• H Acceptors: 3
• H Donor: 3