3-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-chloro-4-methylphenyl)urea

• ChemBase ID: 471657
• Molecular Formular: C22H23ClN4O4
• Molecular Mass: 442.89542
• Monoisotopic Mass: 442.14078292
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(c(cc1)C)Cl)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H23ClN4O4/c1-12-2-5-14(9-17(12)23)24-22(31)25-15-10-19-20(29)26-18(21(30)27(19)11-15)8-13-3-6-16(28)7-4-13/h2-7,9,15,18-19,28H,8,10-11H2,1H3,(H,26,29)(H2,24,25,31)/t15-,18-,19-/m0/s1
• InChIKey: ARJQIFUNSMXWNI-SNRMKQJTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.463716
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.1417744
• LogD (pH = 7.4): 2.1381428
• Log P: 2.141821
• Molar Refractivity: 116.2808 cm^3
• Polarizability: 44.098213 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.83
• LOG S: -3.42
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 4