4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase ID: 673948
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c1(nc(nc2c1CCCC2)N)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C18H28N4O2/c1-23-15-7-4-12-24-18(15)8-10-22(11-9-18)16-13-5-2-3-6-14(13)20-17(19)21-16/h15H,2-12H2,1H3,(H2,19,20,21)
• InChIKey: JYNRYUNLQYUICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: 4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• Synonyms: 4-(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-5,6,7,8-tetrahydroquinazolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.694157
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5448321
• LogD (pH = 7.4): 1.8649079
• Log P: 2.2318108
• Molar Refractivity: 95.789 cm^3
• Polarizability: 35.652596 Å^3
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -3.81
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 2