(1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 495870
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H24FN3O2/c1-27-20-9-15(5-7-19(20)22)11-24-12-16-4-6-18(24)14-25(13-16)21(26)17-3-2-8-23-10-17/h2-3,5,7-10,16,18H,4,6,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: OBSSPKUHPFBLDN-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(4-fluoro-3-methoxybenzyl)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.43052527
• LogD (pH = 7.4): 1.9492369
• Log P: 2.1802754
• Molar Refractivity: 101.9366 cm^3
• Polarizability: 38.83947 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.38
• LOG S: -3.07
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4