2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-3-ol

• ChemBase ID: 678399
• Molecular Formular: C21H21F2N3O2
• Molecular Mass: 385.4071464
• Monoisotopic Mass: 385.16018337
• SMILES: N1(C(=O)c2ncccc2O)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Oc1cccnc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H21F2N3O2/c22-15-4-1-3-13(17(15)23)14-11-26(21(28)18-16(27)5-2-8-24-18)19-12-6-9-25(10-7-12)20(14)19/h1-5,8,12,14,19-20,27H,6-7,9-11H2/t14-,19+,20+/m0/s1
• InChIKey: RBFSMFFBUSATNB-VHKYSDTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-3-ol
• IUPAC Traditional name: 2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-3-ol
• Synonyms: 2-{[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.62175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6446726
• LogD (pH = 7.4): 2.6660616
• Log P: 2.6663172
• Molar Refractivity: 99.8629 cm^3
• Polarizability: 37.776703 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -4.36
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2