3-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,5-dimethylphenyl)urea

• ChemBase ID: 771252
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(cc(c1)C)C)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C17H22N4O4/c1-9-3-10(2)5-11(4-9)18-17(25)19-12-6-14-15(23)20-13(8-22)16(24)21(14)7-12/h3-5,12-14,22H,6-8H2,1-2H3,(H,20,23)(H2,18,19,25)/t12-,13+,14-/m0/s1
• InChIKey: NOYACUMQMZRKRS-MJBXVCDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,5-dimethylphenyl)urea
• IUPAC Traditional name: 3-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,5-dimethylphenyl)urea
• Synonyms: N-(3,5-dimethylphenyl)-N'-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.577791
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.34847665
• LogD (pH = 7.4): -0.34872887
• Log P: -0.34847343
• Molar Refractivity: 91.461 cm^3
• Polarizability: 34.430412 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.62
• LOG S: -1.58
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3