1-{3-oxo-3-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 351280
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N6O3/c25-16-3-7-22(18(27)21-16)8-4-17(26)24-11-13-1-2-14(24)12-23(10-13)15-9-19-5-6-20-15/h3,5-7,9,13-14H,1-2,4,8,10-12H2,(H,21,25,27)/t13-,14+/m0/s1
• InChIKey: HPQHVYRPTXUKND-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-oxo-3-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-oxo-3-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-oxo-3-[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.80890375
• LogD (pH = 7.4): -0.8106334
• Log P: -0.8087708
• Molar Refractivity: 97.6353 cm^3
• Polarizability: 36.746212 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.8
• LOG S: -2.53
• Polar Surface Area: 104.19 Å^2
• Rotatable Bonds: 4