(1S,5R)-6-(2-methyl-1,3-thiazole-4-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 741773
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C18H22N4OS/c1-13-20-17(12-24-13)18(23)22-10-15-4-5-16(22)11-21(9-15)8-14-3-2-6-19-7-14/h2-3,6-7,12,15-16H,4-5,8-11H2,1H3/t15-,16+/m0/s1
• InChIKey: IIMVXCTUDXYABV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methyl-1,3-thiazole-4-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2-methyl-1,3-thiazole-4-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8533536
• LogD (pH = 7.4): 0.86211497
• Log P: 1.3629525
• Molar Refractivity: 94.5341 cm^3
• Polarizability: 36.214 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.02
• LOG S: -1.72
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3