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

• ChemBase ID: 351591
• Molecular Formular: C20H25N3OS
• Molecular Mass: 355.497
• Monoisotopic Mass: 355.17183344
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(ccc(c3)C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C20H25N3OS/c1-14-3-4-15(2)17(7-14)9-22-8-16-5-6-19(11-22)23(20(16)24)10-18-12-25-13-21-18/h3-4,7,12-13,16,19H,5-6,8-11H2,1-2H3/t16-,19+/m0/s1
• InChIKey: SEKKVNJKRADMBY-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(2,5-dimethylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(2,5-dimethylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2,5-dimethylbenzyl)-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): 0.27167374
• LogD (pH = 7.4): 2.0193286
• Log P: 3.163893
• Molar Refractivity: 101.5266 cm^3
• Polarizability: 39.069748 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: 2.41
• LOG S: -3.85
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4