(1S,5R)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 679101
• Molecular Formular: C19H27N3
• Molecular Mass: 297.43778
• Monoisotopic Mass: 297.22049788
• SMILES: N1(Cc2c3ccn(c3ccc2)CC)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CCn1ccc2c1cccc2CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C19H27N3/c1-3-21-10-9-18-16(5-4-6-19(18)21)13-22-12-15-7-8-17(22)14-20(2)11-15/h4-6,9-10,15,17H,3,7-8,11-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: BJNKUVJUITWNBE-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(1-ethylindol-4-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.85707647
• LogD (pH = 7.4): 0.79061955
• Log P: 3.0110943
• Molar Refractivity: 93.204 cm^3
• Polarizability: 37.403976 Å^3
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.94
• LOG S: -2.87
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 3