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

• ChemBase ID: 650978
• Molecular Formular: C23H31N5
• Molecular Mass: 377.52574
• Monoisotopic Mass: 377.25794602
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1cc2n(ccc2cc1)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C23H31N5/c1-3-27-9-8-20-6-4-18(10-23(20)27)12-28-13-19-5-7-21(28)14-26(11-19)15-22-17(2)24-16-25-22/h4,6,8-10,16,19,21H,3,5,7,11-15H2,1-2H3,(H,24,25)/t19-,21+/m0/s1
• InChIKey: RBPMMZVAOXZBHF-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7870298
• LogD (pH = 7.4): 1.8060225
• Log P: 2.6684687
• Molar Refractivity: 115.2404 cm^3
• Polarizability: 45.53212 Å^3
• Polar Surface Area: 40.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -3.08
• Polar Surface Area: 40.09 Å^2
• Rotatable Bonds: 5