3-{2-[ethyl(3-methylphenyl)amino]ethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 502547
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C18H26N4O2/c1-3-21(15-6-4-5-14(2)13-15)11-12-22-16(23)18(20-17(22)24)7-9-19-10-8-18/h4-6,13,19H,3,7-12H2,1-2H3,(H,20,24)
• InChIKey: UVOYFYXDGAQDFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[ethyl(3-methylphenyl)amino]ethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-{2-[ethyl(3-methylphenyl)amino]ethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-{2-[ethyl(3-methylphenyl)amino]ethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.902934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9455355
• LogD (pH = 7.4): -1.0989949
• Log P: 1.3226978
• Molar Refractivity: 94.4464 cm^3
• Polarizability: 35.979992 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -3.71
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5