(1R,5R)-3-methanesulfonyl-6-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 413788
• Molecular Formular: C18H21N5O3S
• Molecular Mass: 387.45604
• Monoisotopic Mass: 387.13651056
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cnc(nc3)c3ncccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H21N5O3S/c1-27(25,26)22-10-13-5-6-15(12-22)23(11-13)18(24)14-8-20-17(21-9-14)16-4-2-3-7-19-16/h2-4,7-9,13,15H,5-6,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: HMQPPXXDJQPMHL-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-methanesulfonyl-6-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-methanesulfonyl-6-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-(methylsulfonyl)-6-[(2-pyridin-2-ylpyrimidin-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.13699913
• LogD (pH = 7.4): 0.13703628
• Log P: 0.13703676
• Molar Refractivity: 110.22 cm^3
• Polarizability: 39.394535 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.34
• LOG S: -3.04
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 2