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

• ChemBase ID: 720075
• Molecular Formular: C16H19ClN4O4
• Molecular Mass: 366.79946
• Monoisotopic Mass: 366.10948279
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(Cl)cccc1)[C@H](O)C
• Canonical SMILES: O=C(Nc1ccccc1Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)[C@H](O)C
• InChI: InChI=1S/C16H19ClN4O4/c1-8(22)13-15(24)21-7-9(6-12(21)14(23)20-13)18-16(25)19-11-5-3-2-4-10(11)17/h2-5,8-9,12-13,22H,6-7H2,1H3,(H,20,23)(H2,18,19,25)/t8-,9+,12+,13+/m1/s1
• InChIKey: RFVLLDGLTHQVAJ-PSJXJDHFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.865128
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.3547131
• LogD (pH = 7.4): -0.35601297
• Log P: -0.3546965
• Molar Refractivity: 90.6022 cm^3
• Polarizability: 34.697212 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: 0.39
• LOG S: -2.13
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3