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

• ChemBase ID: 541983
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(SC)ccc1)C(C)C
• Canonical SMILES: CSc1cccc(c1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C(C)C
• InChI: InChI=1S/C18H24N4O3S/c1-10(2)15-17(24)22-9-12(8-14(22)16(23)21-15)20-18(25)19-11-5-4-6-13(7-11)26-3/h4-7,10,12,14-15H,8-9H2,1-3H3,(H,21,23)(H2,19,20,25)/t12-,14-,15+/m0/s1
• InChIKey: DBHLTRDLZPZQAT-AEGPPILISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9640255
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1873047
• LogD (pH = 7.4): 1.1872011
• Log P: 1.1873062
• Molar Refractivity: 101.5894 cm^3
• Polarizability: 38.800232 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.06
• LOG S: -2.43
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2