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

• ChemBase ID: 819518
• Molecular Formular: C15H16Cl2N4O4
• Molecular Mass: 387.21794
• Monoisotopic Mass: 386.05486037
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(c(Cl)ccc1)Cl)CO
• Canonical SMILES: OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc(c1Cl)Cl
• InChI: InChI=1S/C15H16Cl2N4O4/c16-8-2-1-3-9(12(8)17)20-15(25)18-7-4-11-13(23)19-10(6-22)14(24)21(11)5-7/h1-3,7,10-11,22H,4-6H2,(H,19,23)(H2,18,20,25)/t7-,10-,11-/m0/s1
• InChIKey: FMJCIMAACLXYFI-SWPVVBRQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.468052
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.16726828
• LogD (pH = 7.4): -0.17050163
• Log P: -0.16722687
• Molar Refractivity: 90.9882 cm^3
• Polarizability: 34.8603 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: 0.78
• LOG S: -2.11
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3