(1S,5R)-6-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 763440
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: n1c(oc(n1)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)C(C)C
• Canonical SMILES: CC(c1nnc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)C
• InChI: InChI=1S/C17H25N5OS/c1-12(2)17-20-19-16(23-17)9-22-6-13-3-4-15(22)8-21(5-13)7-14-10-24-11-18-14/h10-13,15H,3-9H2,1-2H3/t13-,15+/m0/s1
• InChIKey: IVLDJQINRBGYDI-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.67041516
• LogD (pH = 7.4): 0.92162955
• Log P: 1.2177792
• Molar Refractivity: 95.6657 cm^3
• Polarizability: 36.44004 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.05
• LOG S: -1.62
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 5