5-methyl-1-{2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 622204
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H25N5O3/c1-14-8-24(20(28)22-19(14)27)13-18(26)25-11-16-4-5-17(25)12-23(10-16)9-15-3-2-6-21-7-15/h2-3,6-8,16-17H,4-5,9-13H2,1H3,(H,22,27,28)/t16-,17+/m0/s1
• InChIKey: KJCIDXAYPGZPBD-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.006746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7382114
• LogD (pH = 7.4): -0.96799684
• Log P: -0.28521842
• Molar Refractivity: 103.2505 cm^3
• Polarizability: 39.807667 Å^3
• Polar Surface Area: 85.85 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: -0.1
• LOG S: -1.92
• Polar Surface Area: 91.3 Å^2
• Rotatable Bonds: 4