(1S,5R)-3-benzyl-6-(2-propyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 664075
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H27N3OS/c1-2-6-20-22-19(15-26-20)21(25)24-13-17-9-10-18(24)14-23(12-17)11-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,2,6,9-14H2,1H3/t17-,18+/m0/s1
• InChIKey: XFKNRMFSGDGMKD-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.94199425
• LogD (pH = 7.4): 2.707952
• Log P: 3.7257295
• Molar Refractivity: 105.9189 cm^3
• Polarizability: 40.783844 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.57
• LOG S: -4.09
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5