1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methoxyhexan-1-one

• ChemBase ID: 610953
• Molecular Formular: C22H30F2N2O2
• Molecular Mass: 392.4826064
• Monoisotopic Mass: 392.22753465
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CCCCCOC
• Canonical SMILES: COCCCCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C22H30F2N2O2/c1-28-13-4-2-3-8-19(27)26-14-17(16-6-5-7-18(23)20(16)24)22-21(26)15-9-11-25(22)12-10-15/h5-7,15,17,21-22H,2-4,8-14H2,1H3/t17-,21+,22+/m0/s1
• InChIKey: LKZPSLPVQSWCCN-MTNREXPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-6-methoxyhexan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-6-methoxyhexan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(6-methoxyhexanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2231729
• LogD (pH = 7.4): 2.6851578
• Log P: 2.8801358
• Molar Refractivity: 104.8502 cm^3
• Polarizability: 40.381783 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -4.64
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7