1-benzyl-3-(2-methoxyethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 731334
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C23H28N4O3/c1-30-16-15-26-21(28)23(27(22(26)29)17-19-7-3-2-4-8-19)10-13-25(14-11-23)18-20-9-5-6-12-24-20/h2-9,12H,10-11,13-18H2,1H3
• InChIKey: QANZQRUSYLJQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.41983947
• LogD (pH = 7.4): 1.1937838
• Log P: 1.5178552
• Molar Refractivity: 113.92 cm^3
• Polarizability: 44.298763 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.32
• LOG S: -2.48
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6