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

• ChemBase ID: 515533
• Molecular Formular: C19H26F2N2O2
• Molecular Mass: 352.4187464
• Monoisotopic Mass: 352.19623452
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)CCOCCO)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: OCCOCCN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C19H26F2N2O2/c20-16-3-1-2-14(17(16)21)15-12-23(8-10-25-11-9-24)18-13-4-6-22(7-5-13)19(15)18/h1-3,13,15,18-19,24H,4-12H2/t15-,18-,19-/m1/s1
• InChIKey: LGCYXEDBWCLDIY-ATZDWAIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethoxy}ethanol
• Synonyms: 2-{2-[(2R*,3S*,6R*)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]ethoxy}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3222003
• LogD (pH = 7.4): 0.43555495
• Log P: 1.6754742
• Molar Refractivity: 92.805 cm^3
• Polarizability: 35.729847 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -1.8
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6