(1R,3R,5S)-8-(2-ethylpyridine-4-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

• ChemBase ID: 863098
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(C(=O)c2cc(ncc2)CC)[C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: CCc1nccc(c1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(cc1)OC
• InChI: InChI=1S/C22H26N2O2/c1-3-18-12-16(10-11-23-18)22(25)24-19-6-7-20(24)14-17(13-19)15-4-8-21(26-2)9-5-15/h4-5,8-12,17,19-20H,3,6-7,13-14H2,1-2H3/t17-,19+,20-
• InChIKey: BRSQJJCSFIJAJM-FNLKRUPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S)-8-(2-ethylpyridine-4-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,3R,5S)-8-(2-ethylpyridine-4-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• Synonyms: (3-endo)-8-(2-ethylisonicotinoyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5145087
• LogD (pH = 7.4): 3.5241964
• Log P: 3.5243213
• Molar Refractivity: 102.1215 cm^3
• Polarizability: 39.412994 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -4.35
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4