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

• ChemBase ID: 688912
• Molecular Formular: C21H31N3
• Molecular Mass: 325.49094
• Monoisotopic Mass: 325.25179801
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1cc2c(n(cc2)CC)cc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(c1)ccn2CC
• InChI: InChI=1S/C21H31N3/c1-3-10-24-15-18-5-7-20(24)16-22(14-18)13-17-6-8-21-19(12-17)9-11-23(21)4-2/h6,8-9,11-12,18,20H,3-5,7,10,13-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: FMAQVNTWIDZVEJ-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.10984726
• LogD (pH = 7.4): 2.202295
• Log P: 3.8904247
• Molar Refractivity: 102.4766 cm^3
• Polarizability: 41.09723 Å^3
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.0
• LOG S: -3.98
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 5