1-(4-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea

• ChemBase ID: 430784
• Molecular Formular: C18H21ClN4O3
• Molecular Mass: 376.83734
• Monoisotopic Mass: 376.13021823
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(cc(cc1)Cl)C)CCC3
• Canonical SMILES: O=C(Nc1ccc(cc1C)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
• InChI: InChI=1S/C18H21ClN4O3/c1-10-7-11(19)4-5-13(10)21-18(26)20-12-8-15-17(25)22-6-2-3-14(22)16(24)23(15)9-12/h4-5,7,12,14-15H,2-3,6,8-9H2,1H3,(H2,20,21,26)/t12-,14+,15-/m0/s1
• InChIKey: GKEITBUOBBSSCH-CFVMTHIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]urea
• IUPAC Traditional name: 1-(4-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]urea
• Synonyms: N-(4-chloro-2-methylphenyl)-N'-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.70487
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0617254
• LogD (pH = 7.4): 1.0617251
• Log P: 1.0617254
• Molar Refractivity: 97.37 cm^3
• Polarizability: 36.876877 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: 1.91
• LOG S: -2.83
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2