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

• ChemBase ID: 466142
• Molecular Formular: C17H25N5S2
• Molecular Mass: 363.5439
• Monoisotopic Mass: 363.15513783
• SMILES: c1(c(nns1)C(C)C)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: CC(c1nnsc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)C
• InChI: InChI=1S/C17H25N5S2/c1-12(2)17-16(24-20-19-17)9-22-6-13-3-4-15(22)8-21(5-13)7-14-10-23-11-18-14/h10-13,15H,3-9H2,1-2H3/t13-,15+/m0/s1
• InChIKey: CIVPMPLTFCCKOR-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(4-isopropyl-1,2,3-thiadiazol-5-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): 0.6196113
• LogD (pH = 7.4): 2.3517199
• Log P: 2.8926554
• Molar Refractivity: 99.646 cm^3
• Polarizability: 38.250233 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.7
• LOG S: -2.29
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5