8-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 638673
• Molecular Formular: C17H21F3N4O
• Molecular Mass: 354.3700496
• Monoisotopic Mass: 354.16674597
• SMILES: c1(nc(C(F)(F)F)c2c(n1)CCCC2)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O/c18-17(19,20)14-11-3-1-2-4-12(11)22-15(23-14)24-7-5-16(6-8-24)9-13(25)21-10-16/h1-10H2,(H,21,25)
• InChIKey: NKEZCYQFOZWYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[4-(trifluoromethyl)-5,6,7,8-tetrahydro-2-quinazolinyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.422314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.641796
• LogD (pH = 7.4): 2.6427174
• Log P: 2.6427329
• Molar Refractivity: 87.4214 cm^3
• Polarizability: 31.839764 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.05
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2