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

• ChemBase ID: 699476
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)N[C@H](c1ccccc1)C)C
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C
• InChI: InChI=1S/C17H22N4O3/c1-10(12-6-4-3-5-7-12)19-17(24)20-13-8-14-15(22)18-11(2)16(23)21(14)9-13/h3-7,10-11,13-14H,8-9H2,1-2H3,(H,18,22)(H2,19,20,24)/t10-,11+,13-,14-/m0/s1
• InChIKey: YTIMZFPDMGALKX-XCCSTKFXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.115803
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.20492753
• LogD (pH = 7.4): -0.20500056
• Log P: -0.20492655
• Molar Refractivity: 87.3079 cm^3
• Polarizability: 33.927723 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.09
• LOG S: -1.76
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3