3-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}benzoic acid

• ChemBase ID: 607401
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1cc(C(=O)O)ccc1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C17H22N4O3/c1-20(2)16-18-15(24)17(19-16)6-8-21(9-7-17)11-12-4-3-5-13(10-12)14(22)23/h3-5,10H,6-9,11H2,1-2H3,(H,22,23)(H,18,19,24)
• InChIKey: ZLNWBKMOYCJWDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}benzoic acid
• Synonyms: 3-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.516684
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2660556
• LogD (pH = 7.4): -1.9492089
• Log P: -1.945802
• Molar Refractivity: 90.6543 cm^3
• Polarizability: 34.23495 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.02
• LOG S: -2.48
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 4