(1S,5R)-6-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 778535
• Molecular Formular: C22H27N5S
• Molecular Mass: 393.54828
• Monoisotopic Mass: 393.19871689
• SMILES: n1(ncc(c1)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C22H27N5S/c1-17-3-2-4-21(7-17)27-12-19(8-24-27)11-26-10-18-5-6-22(26)14-25(9-18)13-20-15-28-16-23-20/h2-4,7-8,12,15-16,18,22H,5-6,9-11,13-14H2,1H3/t18-,22+/m0/s1
• InChIKey: MTBUHCVWGYXVNN-PGRDOPGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8163254
• LogD (pH = 7.4): 2.729736
• Log P: 3.395826
• Molar Refractivity: 115.1739 cm^3
• Polarizability: 44.709267 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -2.9
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5