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

• ChemBase ID: 323020
• 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)N[C@@H](c1ccccc1)C)Cc1ccc(cc1)O
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H26N4O4/c1-14(16-5-3-2-4-6-16)24-23(31)25-17-12-20-21(29)26-19(22(30)27(20)13-17)11-15-7-9-18(28)10-8-15/h2-10,14,17,19-20,28H,11-13H2,1H3,(H,26,29)(H2,24,25,31)/t14-,17+,19-,20+/m1/s1
• InChIKey: IXZKFDGESGZEPB-FPWFTKFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.487867
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.1477902
• LogD (pH = 7.4): 1.1443354
• Log P: 1.1478345
• Molar Refractivity: 113.9078 cm^3
• Polarizability: 44.109577 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.84
• LOG S: -2.93
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 5