4-phenyl-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase ID: 765838
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)C(=O)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)CCCc1ccccc1
• InChI: InChI=1S/C21H27N3OS/c25-21(8-4-7-17-5-2-1-3-6-17)24-12-18-9-10-20(24)14-23(11-18)13-19-15-26-16-22-19/h1-3,5-6,15-16,18,20H,4,7-14H2/t18-,20+/m0/s1
• InChIKey: RXUHYAWUNCUFLM-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC Traditional name: 4-phenyl-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• Synonyms: (1S*,5R*)-6-(4-phenylbutanoyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8313082
• LogD (pH = 7.4): 2.9492135
• Log P: 3.0224845
• Molar Refractivity: 105.3535 cm^3
• Polarizability: 41.068436 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -4.24
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6