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

• ChemBase ID: 710552
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(SC)ccc1)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc(c1)SC)C
• InChI: InChI=1S/C19H26N4O3S/c1-4-11(2)16-18(25)23-10-13(9-15(23)17(24)22-16)21-19(26)20-12-6-5-7-14(8-12)27-3/h5-8,11,13,15-16H,4,9-10H2,1-3H3,(H,22,24)(H2,20,21,26)/t11-,13-,15-,16-/m0/s1
• InChIKey: PDHPUMITHKLKNJ-MZGVZZPPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.019386
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6318736
• LogD (pH = 7.4): 1.6317823
• Log P: 1.6318748
• Molar Refractivity: 106.1904 cm^3
• Polarizability: 40.63494 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.59
• LOG S: -3.09
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3