3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1-[3-(methylsulfanyl)phenyl]urea

• ChemBase ID: 403766
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(SC)ccc1)CCC3
• Canonical SMILES: CSc1cccc(c1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
• InChI: InChI=1S/C18H22N4O3S/c1-26-13-5-2-4-11(8-13)19-18(25)20-12-9-15-17(24)21-7-3-6-14(21)16(23)22(15)10-12/h2,4-5,8,12,14-15H,3,6-7,9-10H2,1H3,(H2,19,20,25)/t12-,14+,15-/m0/s1
• InChIKey: BYHGAQUSTIRMKM-CFVMTHIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-[3-(methylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-[3-(methylsulfanyl)phenyl]urea
• Synonyms: N-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-N'-[3-(methylthio)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.323529
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.57247645
• LogD (pH = 7.4): 0.57247597
• Log P: 0.57247645
• Molar Refractivity: 100.2829 cm^3
• Polarizability: 38.082523 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.51
• LOG S: -2.47
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2