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

• ChemBase ID: 655963
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(cc(c1)C)C)CCC3
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1
• InChI: InChI=1S/C19H24N4O3/c1-11-6-12(2)8-13(7-11)20-19(26)21-14-9-16-18(25)22-5-3-4-15(22)17(24)23(16)10-14/h6-8,14-16H,3-5,9-10H2,1-2H3,(H2,20,21,26)/t14-,15-,16-/m0/s1
• InChIKey: LKWIEVHTZAQKCM-JYJNAYRXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5675535
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9711021
• LogD (pH = 7.4): 0.9711018
• Log P: 0.9711021
• Molar Refractivity: 97.6064 cm^3
• Polarizability: 36.71886 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.95
• LOG S: -2.7
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2