2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-4H-chromen-4-one

• ChemBase ID: 569587
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)cc(=O)c2c(o1)cccc2
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-21-9-7-20(8-10-21)14-23(12-11-22(20)2)19(25)18-13-16(24)15-5-3-4-6-17(15)26-18/h3-6,13H,7-12,14H2,1-2H3
• InChIKey: VYKUBRCXBFIXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-4H-chromen-4-one
• IUPAC Traditional name: 2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}chromen-4-one
• Synonyms: 2-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0998125
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1914694
• LogD (pH = 7.4): -0.19836359
• Log P: 0.735211
• Molar Refractivity: 101.5998 cm^3
• Polarizability: 38.671444 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.14
• LOG S: -2.77
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 1