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

• ChemBase ID: 609563
• Molecular Formular: C20H27N5S
• Molecular Mass: 369.52688
• Monoisotopic Mass: 369.19871689
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H27N5S/c1-2-26-20-22-9-18(10-23-20)14-25-13-17-5-6-19(25)15-24(12-17)11-16-4-3-7-21-8-16/h3-4,7-10,17,19H,2,5-6,11-15H2,1H3/t17-,19+/m0/s1
• InChIKey: YJTJGKPIKZOYEW-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4940518
• LogD (pH = 7.4): 1.522472
• Log P: 2.4751718
• Molar Refractivity: 109.0949 cm^3
• Polarizability: 42.165905 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.4
• LOG S: -0.78
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 6