(1S,5R)-3-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 353131
• Molecular Formular: C19H26N2O2S
• Molecular Mass: 346.48694
• Monoisotopic Mass: 346.17149908
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C(=O)CSCc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CSCC(=O)N2C[C@@H]3CC[C@H](C2)N(C3=O)C)cc(c1)C
• InChI: InChI=1S/C19H26N2O2S/c1-13-6-14(2)8-15(7-13)11-24-12-18(22)21-9-16-4-5-17(10-21)20(3)19(16)23/h6-8,16-17H,4-5,9-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: IRQFSHNOTSPPRA-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-{[(3,5-dimethylbenzyl)thio]acetyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.435846
• LogD (pH = 7.4): 2.435846
• Log P: 2.435846
• Molar Refractivity: 99.0284 cm^3
• Polarizability: 38.13646 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.85
• LOG S: -4.16
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4