(1S,6R)-3-{[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 392253
• Molecular Formular: C14H19N5OS
• Molecular Mass: 305.39856
• Monoisotopic Mass: 305.13103125
• SMILES: n1c(Sc2oc(cc2)CN2C[C@H]3N[C@@H](CC2)CC3)[nH]nc1
• Canonical SMILES: n1cnc([nH]1)Sc1ccc(o1)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C14H19N5OS/c1-2-11-7-19(6-5-10(1)17-11)8-12-3-4-13(20-12)21-14-15-9-16-18-14/h3-4,9-11,17H,1-2,5-8H2,(H,15,16,18)/t10-,11+/m1/s1
• InChIKey: LKXHGYIPWDHLOX-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-{[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-{[5-(2H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-{[5-(1H-1,2,4-triazol-5-ylthio)-2-furyl]methyl}-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.953864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5455545
• LogD (pH = 7.4): -0.27643573
• Log P: -0.14962643
• Molar Refractivity: 83.766 cm^3
• Polarizability: 32.12093 Å^3
• Polar Surface Area: 69.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.87
• LOG S: -2.02
• Polar Surface Area: 69.98 Å^2
• Rotatable Bonds: 4