(1S,5R)-3-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 456704
• Molecular Formular: C20H25N5S
• Molecular Mass: 367.511
• Monoisotopic Mass: 367.18306683
• SMILES: c12n(c(c(n1)C)CN1C[C@@H]3N(C[C@H](C1)CC3)Cc1ncccc1)ccs2
• Canonical SMILES: Cc1nc2n(c1CN1C[C@@H]3CC[C@H](C1)N(C3)Cc1ccccn1)ccs2
• InChI: InChI=1S/C20H25N5S/c1-15-19(25-8-9-26-20(25)22-15)14-23-10-16-5-6-18(13-23)24(11-16)12-17-4-2-3-7-21-17/h2-4,7-9,16,18H,5-6,10-14H2,1H3/t16-,18+/m0/s1
• InChIKey: UORXKNPHHTUAMQ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.725667
• LogD (pH = 7.4): 1.1798638
• Log P: 1.7914971
• Molar Refractivity: 116.3291 cm^3
• Polarizability: 40.593353 Å^3
• Polar Surface Area: 36.67 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: 2.6
• LOG S: -1.79
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 4