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

• ChemBase ID: 461081
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc3c(c1)cccc3)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c(o1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C24H26N4O3/c1-2-28-23(30)27(16-19-8-5-6-12-25-19)22(29)24(28)10-13-26(14-11-24)17-20-15-18-7-3-4-9-21(18)31-20/h3-9,12,15H,2,10-11,13-14,16-17H2,1H3
• InChIKey: CPUAHXSXKHOEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0800846
• LogD (pH = 7.4): 0.62448627
• Log P: 2.0007632
• Molar Refractivity: 116.3437 cm^3
• Polarizability: 46.137245 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.19
• LOG S: -3.91
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 4