1-benzyl-3-(2-methoxyethyl)-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 500602
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)c1ccccc1)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cnn(c1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H31N5O3/c1-35-17-16-30-25(33)27(31(26(30)34)20-22-8-4-2-5-9-22)12-14-29(15-13-27)19-23-18-28-32(21-23)24-10-6-3-7-11-24/h2-11,18,21H,12-17,19-20H2,1H3
• InChIKey: JTDJMTNPCVANOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2-methoxyethyl)-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-3-(2-methoxyethyl)-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-3-(2-methoxyethyl)-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.17254995
• LogD (pH = 7.4): 1.9449453
• Log P: 2.7398741
• Molar Refractivity: 134.9608 cm^3
• Polarizability: 52.270664 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.88
• LOG S: -4.33
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 7