(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 406316
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: N1(C(=O)c2c(SC)cccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H26N4OS/c1-14-18(22-13-21-14)12-23-9-15-7-8-16(11-23)24(10-15)20(25)17-5-3-4-6-19(17)26-2/h3-6,13,15-16H,7-12H2,1-2H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: RTKKDKKAYBUVLB-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-[2-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-(methylthio)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.098643966
• LogD (pH = 7.4): 1.6113495
• Log P: 1.9740355
• Molar Refractivity: 107.5966 cm^3
• Polarizability: 41.021362 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.4
• LOG S: -3.1
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4