(1S,5R)-3-[(2-fluoro-4-methylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 383272
• Molecular Formular: C19H22FN3OS
• Molecular Mass: 359.4608832
• Monoisotopic Mass: 359.14676156
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(cc(cc3)C)F)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1ccc(c(c1)F)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H22FN3OS/c1-13-2-3-14(18(20)6-13)7-22-8-15-4-5-17(10-22)23(19(15)24)9-16-11-25-12-21-16/h2-3,6,11-12,15,17H,4-5,7-10H2,1H3/t15-,17+/m0/s1
• InChIKey: JPDUKCMDAFMJSQ-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(2-fluoro-4-methylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(2-fluoro-4-methylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2-fluoro-4-methylbenzyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9826871
• LogD (pH = 7.4): 2.5337632
• Log P: 2.7931736
• Molar Refractivity: 96.7018 cm^3
• Polarizability: 36.988503 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.01
• LOG S: -3.54
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4