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

• ChemBase ID: 518352
• Molecular Formular: C20H27N5S
• Molecular Mass: 369.52688
• Monoisotopic Mass: 369.19871689
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H27N5S/c1-2-26-20-22-9-17(10-23-20)13-25-12-16-6-7-19(25)15-24(11-16)14-18-5-3-4-8-21-18/h3-5,8-10,16,19H,2,6-7,11-15H2,1H3/t16-,19+/m0/s1
• InChIKey: QHUUFMIJPBDFQY-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.111113235
• LogD (pH = 7.4): 1.8388373
• Log P: 2.5566437
• Molar Refractivity: 108.5727 cm^3
• Polarizability: 42.16676 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