(1S,6R)-3-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 526422
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(ncc(s1)CN1C[C@H]2N[C@@H](CC1)CC2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C18H23N3OS/c1-22-16-4-2-3-13(9-16)18-19-10-17(23-18)12-21-8-7-14-5-6-15(11-21)20-14/h2-4,9-10,14-15,20H,5-8,11-12H2,1H3/t14-,15+/m1/s1
• InChIKey: ZZXGZZPPPXCXRY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2059312
• LogD (pH = 7.4): -0.47627008
• Log P: 2.6223369
• Molar Refractivity: 103.6602 cm^3
• Polarizability: 37.227406 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -2.86
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4