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

• ChemBase ID: 647579
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: N1(C(=O)[C@@H]2OCCC2)[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)[C@H]1CCCO1
• InChI: InChI=1S/C19H25NO3/c1-22-17-8-4-13(5-9-17)14-11-15-6-7-16(12-14)20(15)19(21)18-3-2-10-23-18/h4-5,8-9,14-16,18H,2-3,6-7,10-12H2,1H3/t14-,15+,16-,18-/m1/s1
• InChIKey: NFVAVJMSZVZCLS-KYHPRHEASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.88963
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4995456
• LogD (pH = 7.4): 2.4995456
• Log P: 2.4995456
• Molar Refractivity: 88.1292 cm^3
• Polarizability: 34.65731 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -3.45
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3