(1S,5R)-6-(pyridine-3-sulfonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 315513
• Molecular Formular: C16H20N4O2S2
• Molecular Mass: 364.4856
• Monoisotopic Mass: 364.1027679
• SMILES: S(=O)(=O)(N1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)c1cnccc1
• Canonical SMILES: O=S(=O)(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1cccnc1
• InChI: InChI=1S/C16H20N4O2S2/c21-24(22,16-2-1-5-17-6-16)20-8-13-3-4-15(20)10-19(7-13)9-14-11-23-12-18-14/h1-2,5-6,11-13,15H,3-4,7-10H2/t13-,15+/m0/s1
• InChIKey: OTPKLKHSQFJTBI-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(pyridine-3-sulfonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(pyridine-3-sulfonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3-pyridinylsulfonyl)-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): 0.18878923
• LogD (pH = 7.4): 0.67914456
• Log P: 0.6908998
• Molar Refractivity: 93.0227 cm^3
• Polarizability: 36.91878 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.89
• LOG S: -1.61
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3