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

• ChemBase ID: 496478
• Molecular Formular: C16H23N5S
• Molecular Mass: 317.45232
• Monoisotopic Mass: 317.16741676
• SMILES: N1(Cc2n(ccn2)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Cn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1
• InChI: InChI=1S/C16H23N5S/c1-19-5-4-17-16(19)10-21-7-13-2-3-15(21)9-20(6-13)8-14-11-22-12-18-14/h4-5,11-13,15H,2-3,6-10H2,1H3/t13-,15+/m0/s1
• InChIKey: QNLWTDIIJXXALN-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(1-methylimidazol-2-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1-methyl-1H-imidazol-2-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): -1.4865673
• LogD (pH = 7.4): 0.521092
• Log P: 0.9749586
• Molar Refractivity: 88.9495 cm^3
• Polarizability: 34.438503 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: 0.27
• LOG S: -0.74
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4