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

• ChemBase ID: 769727
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O3S/c23-19(14-2-4-17-18(5-14)25-12-24-17)22-7-13-1-3-16(22)9-21(6-13)8-15-10-26-11-20-15/h2,4-5,10-11,13,16H,1,3,6-9,12H2/t13-,16+/m0/s1
• InChIKey: MRTJXHCJGIBMGM-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(1,3-benzodioxol-5-ylcarbonyl)-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): 0.73146176
• LogD (pH = 7.4): 1.7243179
• Log P: 1.7764152
• Molar Refractivity: 97.867 cm^3
• Polarizability: 37.833817 Å^3
• Polar Surface Area: 54.9 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: 0.26
• LOG S: -3.44
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3