4-{2,7-diazaspiro[4.5]decane-7-carbonyl}-1,2-dihydroquinazolin-2-one

• ChemBase ID: 586881
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(C(=O)N2CC3(CNCC3)CCC2)nc(=O)[nH]c2c1cccc2
• Canonical SMILES: O=C(c1nc(=O)[nH]c2c1cccc2)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C17H20N4O2/c22-15(21-9-3-6-17(11-21)7-8-18-10-17)14-12-4-1-2-5-13(12)19-16(23)20-14/h1-2,4-5,18H,3,6-11H2,(H,19,20,23)
• InChIKey: KLHZOCSYIWRWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2,7-diazaspiro[4.5]decane-7-carbonyl}-1,2-dihydroquinazolin-2-one
• IUPAC Traditional name: 4-{2,7-diazaspiro[4.5]decane-7-carbonyl}-1H-quinazolin-2-one
• Synonyms: 4-(2,7-diazaspiro[4.5]dec-7-ylcarbonyl)quinazolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.021095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.459815
• LogD (pH = 7.4): -2.2749233
• Log P: -0.2735224
• Molar Refractivity: 87.855 cm^3
• Polarizability: 33.049576 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -2.99
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 1