(1R,2S,6R,7S)-4-[(2,3,4-trimethoxyphenyl)methyl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 670372
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N1(Cc2c(c(c(cc2)OC)OC)OC)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C20H29NO3/c1-22-18-9-8-15(19(23-2)20(18)24-3)10-21-11-16-13-4-5-14(7-6-13)17(16)12-21/h8-9,13-14,16-17H,4-7,10-12H2,1-3H3/t13-,14+,16-,17+
• InChIKey: DGACRGZYHCYRCK-MDBPOYHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-[(2,3,4-trimethoxyphenyl)methyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-[(2,3,4-trimethoxyphenyl)methyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(2,3,4-trimethoxybenzyl)-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.21262237
• LogD (pH = 7.4): 1.2150635
• Log P: 3.1130955
• Molar Refractivity: 95.1693 cm^3
• Polarizability: 37.477173 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.59
• LOG S: -3.67
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5