8-(6-methylquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 667722
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(c2c(ncn1)ccc(c2)C)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1ncnc2c1cc(C)cc2
• InChI: InChI=1S/C18H22N4O2/c1-12-2-3-14-13(8-12)16(21-11-20-14)22-6-4-18(5-7-22)9-15(17(23)24)19-10-18/h2-3,8,11,15,19H,4-7,9-10H2,1H3,(H,23,24)
• InChIKey: NYFXULWZLKQTHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-methylquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(6-methylquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(6-methyl-4-quinazolinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5793792
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.23332281
• LogD (pH = 7.4): -0.13321798
• Log P: -0.13226542
• Molar Refractivity: 92.0546 cm^3
• Polarizability: 36.098907 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -4.72
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2