1-methyl-2-{[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 354234
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: c1(nc2c(n1C)cccc2)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Cn1c(CN2C[C@H]3CC[C@@H]2CN(C3)Cc2ccncc2)nc2c1cccc2
• InChI: InChI=1S/C22H27N5/c1-25-21-5-3-2-4-20(21)24-22(25)16-27-14-18-6-7-19(27)15-26(13-18)12-17-8-10-23-11-9-17/h2-5,8-11,18-19H,6-7,12-16H2,1H3/t18-,19+/m0/s1
• InChIKey: GVAXFOCAAXVFHO-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-{[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-{[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,3-benzodiazole
• Synonyms: 1-methyl-2-{[(1S*,5R*)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.40897888
• LogD (pH = 7.4): 1.5264268
• Log P: 2.4217496
• Molar Refractivity: 108.0621 cm^3
• Polarizability: 43.325676 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.68
• LOG S: -1.82
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4