3-(3-{1,4-diazabicyclo[3.2.2]nonan-4-yl}-3-oxopropyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 546757
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N1C2CCN(CC1)CC2
• Canonical SMILES: O=C(N1CCN2CCC1CC2)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H22N4O2/c23-17(22-12-11-20-8-5-14(22)6-9-20)7-10-21-13-19-16-4-2-1-3-15(16)18(21)24/h1-4,13-14H,5-12H2
• InChIKey: NBEQIXXNVRNHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{1,4-diazabicyclo[3.2.2]nonan-4-yl}-3-oxopropyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-{1,4-diazabicyclo[3.2.2]nonan-4-yl}-3-oxopropyl)quinazolin-4-one
• Synonyms: 3-[3-(1,4-diazabicyclo[3.2.2]non-4-yl)-3-oxopropyl]-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4387622
• LogD (pH = 7.4): -0.6628877
• Log P: 0.1591046
• Molar Refractivity: 93.6778 cm^3
• Polarizability: 34.68335 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.89
• LOG S: 0.002
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3