1-{3-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 659904
• Molecular Formular: C19H26N6O3
• Molecular Mass: 386.44814
• Monoisotopic Mass: 386.20663872
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N6O3/c1-13-16(21-12-20-13)11-23-8-14-2-3-15(10-23)25(9-14)18(27)5-7-24-6-4-17(26)22-19(24)28/h4,6,12,14-15H,2-3,5,7-11H2,1H3,(H,20,21)(H,22,26,28)/t14-,15+/m0/s1
• InChIKey: VKOXEUAMSIGRCF-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.767839
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6392894
• LogD (pH = 7.4): -1.8170395
• Log P: -1.3025969
• Molar Refractivity: 103.1735 cm^3
• Polarizability: 39.318222 Å^3
• Polar Surface Area: 101.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.12
• LOG S: -2.37
• Polar Surface Area: 107.09 Å^2
• Rotatable Bonds: 5