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

• ChemBase ID: 551967
• Molecular Formular: C16H18Cl2N4O4
• Molecular Mass: 401.24452
• Monoisotopic Mass: 400.07051044
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1Cl)Cl)[C@@H](O)C
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C
• InChI: InChI=1S/C16H18Cl2N4O4/c1-7(23)13-15(25)22-6-9(5-12(22)14(24)21-13)19-16(26)20-11-4-8(17)2-3-10(11)18/h2-4,7,9,12-13,23H,5-6H2,1H3,(H,21,24)(H2,19,20,26)/t7-,9-,12-,13+/m0/s1
• InChIKey: RVDQVVJYRQSBTN-MPZLTGKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.519802
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.2493114
• LogD (pH = 7.4): 0.24643959
• Log P: 0.24934816
• Molar Refractivity: 95.407 cm^3
• Polarizability: 36.645996 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: 1.2
• LOG S: -2.1
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3