7-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 718293
• Molecular Formular: C20H22FN5O2
• Molecular Mass: 383.4193832
• Monoisotopic Mass: 383.17575319
• SMILES: C12(C(=O)NC(=O)C1)CN(C1CCN(c3nc4c(cn3)ccc(c4)F)CC1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C1CCN(CC1)c1ncc2c(n1)cc(cc2)F
• InChI: InChI=1S/C20H22FN5O2/c21-14-2-1-13-11-22-19(23-16(13)9-14)25-6-3-15(4-7-25)26-8-5-20(12-26)10-17(27)24-18(20)28/h1-2,9,11,15H,3-8,10,12H2,(H,24,27,28)
• InChIKey: LEDOCHIIYOCNIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.50233
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.197885
• LogD (pH = 7.4): -1.1705792
• Log P: 0.68166506
• Molar Refractivity: 101.9813 cm^3
• Polarizability: 39.583225 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -3.63
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2