1-ethyl-8-{[3-(2-methylphenyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 650499
• Molecular Formular: C29H32N4O2
• Molecular Mass: 468.58998
• Monoisotopic Mass: 468.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2c(C)cccc2)ccc1)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)c1ccccc1C)Cc1ccccn1
• InChI: InChI=1S/C29H32N4O2/c1-3-33-28(35)32(21-25-12-6-7-16-30-25)27(34)29(33)14-17-31(18-15-29)20-23-10-8-11-24(19-23)26-13-5-4-9-22(26)2/h4-13,16,19H,3,14-15,17-18,20-21H2,1-2H3
• InChIKey: PFPWXDXDEJCZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-{[3-(2-methylphenyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-{[3-(2-methylphenyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[(2'-methyl-3-biphenylyl)methyl]-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): 0.8705357
• LogD (pH = 7.4): 2.4865358
• Log P: 4.0822854
• Molar Refractivity: 137.8025 cm^3
• Polarizability: 54.50372 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -5.67
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5