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

• ChemBase ID: 628242
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c2c(ccc1)cccc2)CCC3
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1
• InChI: InChI=1S/C21H22N4O3/c26-19-17-9-4-10-24(17)20(27)18-11-14(12-25(18)19)22-21(28)23-16-8-3-6-13-5-1-2-7-15(13)16/h1-3,5-8,14,17-18H,4,9-12H2,(H2,22,23,28)/t14-,17-,18-/m0/s1
• InChIKey: XXCSJJCWDGKYES-WBAXXEDZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.851521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9337361
• LogD (pH = 7.4): 0.93373466
• Log P: 0.9337361
• Molar Refractivity: 103.9742 cm^3
• Polarizability: 40.6519 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: 2.13
• LOG S: -2.61
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2