1-ethyl-6-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-1H-indole

• ChemBase ID: 750820
• Molecular Formular: C19H26N2O
• Molecular Mass: 298.42254
• Monoisotopic Mass: 298.20451346
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)OC)Cc1cc2n(ccc2cc1)CC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(c1)n(CC)cc2
• InChI: InChI=1S/C19H26N2O/c1-3-21-9-8-15-5-4-14(10-18(15)21)11-20-12-16-6-7-17(13-20)19(16)22-2/h4-5,8-10,16-17,19H,3,6-7,11-13H2,1-2H3/t16-,17+,19+
• InChIKey: GPQLJTJRTWQJKE-DZFIZOCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-1H-indole
• IUPAC Traditional name: 1-ethyl-6-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}indole
• Synonyms: 1-ethyl-6-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.22349554
• LogD (pH = 7.4): 1.9836257
• Log P: 3.049996
• Molar Refractivity: 90.8386 cm^3
• Polarizability: 36.52619 Å^3
• Polar Surface Area: 17.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.21
• LOG S: -3.11
• Polar Surface Area: 17.4 Å^2
• Rotatable Bonds: 4