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

• ChemBase ID: 572405
• Molecular Formular: C18H22Cl2N4O3
• Molecular Mass: 413.29828
• Monoisotopic Mass: 412.10689594
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(cc(cc1)Cl)Cl)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C18H22Cl2N4O3/c1-9(2)5-14-17(26)24-8-11(7-15(24)16(25)22-14)21-18(27)23-13-4-3-10(19)6-12(13)20/h3-4,6,9,11,14-15H,5,7-8H2,1-2H3,(H,22,25)(H2,21,23,27)/t11-,14+,15-/m0/s1
• InChIKey: FQROVNLPYUBHMU-GLQYFDAESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.313918
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1337874
• LogD (pH = 7.4): 2.133324
• Log P: 2.1337934
• Molar Refractivity: 103.1181 cm^3
• Polarizability: 39.609127 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.3
• LOG S: -3.12
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3