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

• ChemBase ID: 517774
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)[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)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23NO4/c1-25-19-7-2-14(3-8-19)16-10-17-5-6-18(11-16)23(17)22(24)15-4-9-20-21(12-15)27-13-26-20/h2-4,7-9,12,16-18H,5-6,10-11,13H2,1H3/t16-,17+,18-
• InChIKey: JXPYASMFGIZZKM-BCDXTJNWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5333211
• LogD (pH = 7.4): 3.5333211
• Log P: 3.5333211
• Molar Refractivity: 100.8269 cm^3
• Polarizability: 39.17025 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -4.2
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3