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

• ChemBase ID: 453304
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)c1ccccc1)c1ccccc1)CC2)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C27H31N5O3/c1-29-25(33)27(31(26(29)34)17-18-35-2)13-15-30(16-14-27)19-22-20-32(23-11-7-4-8-12-23)28-24(22)21-9-5-3-6-10-21/h3-12,20H,13-19H2,1-2H3
• InChIKey: AQVVPYKNBQAXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.082152046
• LogD (pH = 7.4): 1.566831
• Log P: 3.0484767
• Molar Refractivity: 135.1124 cm^3
• Polarizability: 53.636646 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.95
• LOG S: -4.97
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 6