3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 851570
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H20N4O4S/c1-26(24,25)19-9-12-5-6-13(11-19)21(10-12)17(23)14-8-18-15-4-2-3-7-20(15)16(14)22/h2-4,7-8,12-13H,5-6,9-11H2,1H3/t12-,13+/m0/s1
• InChIKey: IBJLUGZPBPETAC-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0951428
• LogD (pH = 7.4): -1.0951422
• Log P: -1.0951422
• Molar Refractivity: 96.3627 cm^3
• Polarizability: 36.95501 Å^3
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.49
• LOG S: -2.84
• Polar Surface Area: 92.06 Å^2
• Rotatable Bonds: 1