(1S,5R)-3-benzyl-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 488530
• Molecular Formular: C21H28N4S
• Molecular Mass: 368.53882
• Monoisotopic Mass: 368.20346792
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4S/c1-2-26-21-22-10-19(11-23-21)15-25-14-18-8-9-20(25)16-24(13-18)12-17-6-4-3-5-7-17/h3-7,10-11,18,20H,2,8-9,12-16H2,1H3/t18-,20+/m0/s1
• InChIKey: LMTLBIQXIGNCNX-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-{[2-(ethylthio)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.63773894
• LogD (pH = 7.4): 2.6574547
• Log P: 3.6928442
• Molar Refractivity: 111.2518 cm^3
• Polarizability: 43.08392 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -3.35
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6