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

• ChemBase ID: 784875
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: N1(C(=O)c2[nH]ccc2)[C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H22N2O2/c1-23-17-8-4-13(5-9-17)14-11-15-6-7-16(12-14)21(15)19(22)18-3-2-10-20-18/h2-5,8-10,14-16,20H,6-7,11-12H2,1H3/t14-,15+,16-
• InChIKey: OWRKRNPVUBPMHE-MUJYYYPQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.909973
• LogD (pH = 7.4): 2.909973
• Log P: 2.909973
• Molar Refractivity: 89.6963 cm^3
• Polarizability: 34.415257 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.48
• LOG S: -2.73
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3