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

• ChemBase ID: 484858
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: C1(=NC2(C(=O)N1)CCN(CC2)Cc1ccc(OCC(=O)O)cc1)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1ccc(cc1)OCC(=O)O)C
• InChI: InChI=1S/C18H24N4O4/c1-21(2)17-19-16(25)18(20-17)7-9-22(10-8-18)11-13-3-5-14(6-4-13)26-12-15(23)24/h3-6H,7-12H2,1-2H3,(H,23,24)(H,19,20,25)
• InChIKey: XTQITPMKAAVPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0999694
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.626368
• LogD (pH = 7.4): -2.2965918
• Log P: -2.2889118
• Molar Refractivity: 95.9459 cm^3
• Polarizability: 36.80348 Å^3
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.47
• LOG S: -2.23
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 6