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

• ChemBase ID: 452503
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccccc1)CCC3
• Canonical SMILES: O=C(Nc1ccccc1)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
• InChI: InChI=1S/C17H20N4O3/c22-15-13-7-4-8-20(13)16(23)14-9-12(10-21(14)15)19-17(24)18-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2,(H2,18,19,24)/t12-,13+,14-/m0/s1
• InChIKey: LBYNWBBKOZDQPH-MJBXVCDLSA-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-phenylurea
• IUPAC Traditional name: 3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-phenylurea
• Synonyms: N-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-N'-phenylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.556081
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.055740673
• LogD (pH = 7.4): -0.055740956
• Log P: -0.05574067
• Molar Refractivity: 87.524 cm^3
• Polarizability: 33.20234 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: 0.95
• LOG S: -1.75
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2