(1S,5R)-6-(1H-imidazol-2-ylmethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 461149
• Molecular Formular: C15H21N5S
• Molecular Mass: 303.42574
• Monoisotopic Mass: 303.1517667
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1ncc[nH]1
• Canonical SMILES: s1cnc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C15H21N5S/c1-2-14-8-19(7-13-10-21-11-18-13)5-12(1)6-20(14)9-15-16-3-4-17-15/h3-4,10-12,14H,1-2,5-9H2,(H,16,17)/t12-,14+/m0/s1
• InChIKey: PYDCLVUJNKWFDX-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(1H-imidazol-2-ylmethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(1H-imidazol-2-ylmethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(1H-imidazol-2-ylmethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.61821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7804973
• LogD (pH = 7.4): 0.2822255
• Log P: 0.7512825
• Molar Refractivity: 84.0528 cm^3
• Polarizability: 32.679337 Å^3
• Polar Surface Area: 48.05 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: 0.03
• LOG S: -0.43
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4