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

• ChemBase ID: 322324
• Molecular Formular: C17H18Cl2N4O3
• Molecular Mass: 397.25582
• Monoisotopic Mass: 396.07559582
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(c(Cl)ccc1)Cl)CCC3
• Canonical SMILES: O=C(Nc1cccc(c1Cl)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
• InChI: InChI=1S/C17H18Cl2N4O3/c18-10-3-1-4-11(14(10)19)21-17(26)20-9-7-13-16(25)22-6-2-5-12(22)15(24)23(13)8-9/h1,3-4,9,12-13H,2,5-8H2,(H2,20,21,26)/t9-,12+,13-/m0/s1
• InChIKey: WHAYXRNPAGEPBD-BIMULSAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dichlorophenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]urea
• IUPAC Traditional name: 1-(2,3-dichlorophenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]urea
• Synonyms: N-(2,3-dichlorophenyl)-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: 12.039093
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1523485
• LogD (pH = 7.4): 1.1523392
• Log P: 1.1523486
• Molar Refractivity: 97.1336 cm^3
• Polarizability: 37.107548 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: 2.11
• LOG S: -2.85
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2