2-(dimethylamino)-8-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 473434
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1oc(cc1)C1OCCCC1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1ccc(o1)C1CCCCO1)C
• InChI: InChI=1S/C19H28N4O3/c1-22(2)18-20-17(24)19(21-18)8-10-23(11-9-19)13-14-6-7-16(26-14)15-5-3-4-12-25-15/h6-7,15H,3-5,8-13H2,1-2H3,(H,20,21,24)
• InChIKey: IXASUDIIBAWNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-8-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(dimethylamino)-8-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(dimethylamino)-8-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8899719
• LogD (pH = 7.4): 0.18909873
• Log P: 0.9047773
• Molar Refractivity: 99.0458 cm^3
• Polarizability: 37.940567 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -2.71
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 4