1-ethyl-8-[(3-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 606234
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)Cc1ccccn1
• InChI: InChI=1S/C22H26N4O3/c1-2-26-21(29)25(16-18-7-3-4-11-23-18)20(28)22(26)9-12-24(13-10-22)15-17-6-5-8-19(27)14-17/h3-8,11,14,27H,2,9-10,12-13,15-16H2,1H3
• InChIKey: DOXSYZUZKIWTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-[(3-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-[(3-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-(3-hydroxybenzyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.453721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0484154
• LogD (pH = 7.4): 0.737099
• Log P: 1.4061112
• Molar Refractivity: 109.606 cm^3
• Polarizability: 42.371166 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -3.56
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 4