(1R,5R)-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 451577
• Molecular Formular: C20H25N5OS
• Molecular Mass: 383.5104
• Monoisotopic Mass: 383.17798145
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3cnc(nc3)SCC)C[C@H](C1)CC2
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C20H25N5OS/c1-2-27-20-22-9-16(10-23-20)13-24-11-15-3-4-18(24)14-25(12-15)19(26)17-5-7-21-8-6-17/h5-10,15,18H,2-4,11-14H2,1H3/t15-,18-/m1/s1
• InChIKey: YJFMDBWRNIYDKC-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-{[2-(ethylthio)pyrimidin-5-yl]methyl}-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.57981056
• LogD (pH = 7.4): 1.7481216
• Log P: 1.8317674
• Molar Refractivity: 109.424 cm^3
• Polarizability: 41.626583 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.69
• LOG S: -2.58
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5