(1S,5R)-3-benzyl-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 631420
• Molecular Formular: C22H26N2OS
• Molecular Mass: 366.51964
• Monoisotopic Mass: 366.17658446
• SMILES: N1(C(=O)c2ccc(SC)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H26N2OS/c1-26-21-11-8-19(9-12-21)22(25)24-15-18-7-10-20(24)16-23(14-18)13-17-5-3-2-4-6-17/h2-6,8-9,11-12,18,20H,7,10,13-16H2,1H3/t18-,20+/m0/s1
• InChIKey: FDMVXUHDNGLIEM-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-[4-(methylthio)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2203068
• LogD (pH = 7.4): 2.98131
• Log P: 4.0411344
• Molar Refractivity: 110.1728 cm^3
• Polarizability: 42.45972 Å^3
• Polar Surface Area: 23.55 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: 3.47
• LOG S: -4.84
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4