3-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-acetyl-2-ethoxyphenyl)urea

• ChemBase ID: 471051
• Molecular Formular: C19H24N4O5
• Molecular Mass: 388.41766
• Monoisotopic Mass: 388.17466989
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)Nc1cc(C(=O)C)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C)C(=O)C
• InChI: InChI=1S/C19H24N4O5/c1-4-28-16-6-5-12(11(2)24)7-14(16)21-19(27)20-13-8-15-18(26)22(3)10-17(25)23(15)9-13/h5-7,13,15H,4,8-10H2,1-3H3,(H2,20,21,27)/t13-,15+/m1/s1
• InChIKey: PYRWCQDXZWONSM-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-acetyl-2-ethoxyphenyl)urea
• IUPAC Traditional name: 3-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-1-(5-acetyl-2-ethoxyphenyl)urea
• Synonyms: N-(5-acetyl-2-ethoxyphenyl)-N'-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.816688
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.91671044
• LogD (pH = 7.4): -0.91672605
• Log P: -0.9167102
• Molar Refractivity: 101.8523 cm^3
• Polarizability: 38.394802 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.45
• LOG S: -2.96
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 5