1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 350723
• Molecular Formular: C19H28N2OS
• Molecular Mass: 332.50342
• Monoisotopic Mass: 332.19223453
• SMILES: N1(C(=O)CSC(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CC(SCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C19H28N2OS/c1-15(2)23-14-19(22)21-12-17-8-9-18(21)13-20(11-17)10-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: MDZPGMVRTFAKFK-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(isopropylsulfanyl)ethanone
• Synonyms: (1S*,5R*)-3-benzyl-6-[(isopropylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.08146121
• LogD (pH = 7.4): 1.6797259
• Log P: 2.7381444
• Molar Refractivity: 98.4894 cm^3
• Polarizability: 38.62075 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.43
• LOG S: -4.55
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5