1-benzyl-3-(2-methoxyethyl)-8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 580258
• Molecular Formular: C27H33N3O4
• Molecular Mass: 463.56862
• Monoisotopic Mass: 463.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1c(OC)cccc1)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccccc1OC)Cc1ccccc1
• InChI: InChI=1S/C27H33N3O4/c1-33-20-19-29-25(31)27(30(26(29)32)21-22-9-4-3-5-10-22)14-17-28(18-15-27)16-8-12-23-11-6-7-13-24(23)34-2/h3-13H,14-21H2,1-2H3/b12-8+
• InChIKey: QZOOLYWDBTXDFR-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2-methoxyethyl)-8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-3-(2-methoxyethyl)-8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-3-(2-methoxyethyl)-8-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.539564
• LogD (pH = 7.4): 2.311925
• Log P: 3.1063
• Molar Refractivity: 133.3809 cm^3
• Polarizability: 51.23113 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -3.68
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 7