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

• ChemBase ID: 581371
• Molecular Formular: C23H26N4O4
• Molecular Mass: 422.47694
• Monoisotopic Mass: 422.19540533
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(c(cc1)C)C)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H26N4O4/c1-13-3-6-16(9-14(13)2)24-23(31)25-17-11-20-21(29)26-19(22(30)27(20)12-17)10-15-4-7-18(28)8-5-15/h3-9,17,19-20,28H,10-12H2,1-2H3,(H,26,29)(H2,24,25,31)/t17-,19-,20-/m0/s1
• InChIKey: REVJQXNXMJGITC-IHPCNDPISA-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-(3,4-dimethylphenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,4-dimethylphenyl)urea
• Synonyms: N-(3,4-dimethylphenyl)-N'-[(3S,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.485419
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.0511532
• LogD (pH = 7.4): 2.0476809
• Log P: 2.0511975
• Molar Refractivity: 116.5172 cm^3
• Polarizability: 43.94935 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: 2.27
• LOG S: -3.23
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 4