(1R,5S,8S)-3-[(2,3,4-trimethoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 718207
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: N1(Cc2c(c(c(cc2)OC)OC)OC)C[C@@H]2[C@@H]([C@H](C1)CC2)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C17H25NO4/c1-20-14-7-6-13(16(21-2)17(14)22-3)10-18-8-11-4-5-12(9-18)15(11)19/h6-7,11-12,15,19H,4-5,8-10H2,1-3H3/t11-,12+,15+
• InChIKey: QAUVFXIBHNSQGC-JYAVWHMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-3-[(2,3,4-trimethoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8S)-3-[(2,3,4-trimethoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-(2,3,4-trimethoxybenzyl)-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1006722
• LogD (pH = 7.4): 0.6466335
• Log P: 1.2546096
• Molar Refractivity: 84.7452 cm^3
• Polarizability: 33.307343 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -1.09
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5