{2-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}urea

• ChemBase ID: 512367
• Molecular Formular: C18H22F2N4O2
• Molecular Mass: 364.3896864
• Monoisotopic Mass: 364.1710824
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CNC(=O)N
• Canonical SMILES: NC(=O)NCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C18H22F2N4O2/c19-13-3-1-2-11(15(13)20)12-9-24(14(25)8-22-18(21)26)16-10-4-6-23(7-5-10)17(12)16/h1-3,10,12,16-17H,4-9H2,(H3,21,22,26)/t12-,16-,17-/m1/s1
• InChIKey: HFQWFZPQDCPBQE-CSMYWGQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethylurea
• Synonyms: N-{2-[(2R*,3S*,6R*)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.679992
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4385017
• LogD (pH = 7.4): 0.012241562
• Log P: 0.2006173
• Molar Refractivity: 91.2206 cm^3
• Polarizability: 34.775146 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.95
• LOG S: -2.67
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3