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

• ChemBase ID: 387886
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c[nH]nc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H31N5O3/c1-35-17-16-31-25(33)27(32(26(31)34)19-21-8-4-2-5-9-21)12-14-30(15-13-27)20-23-18-28-29-24(23)22-10-6-3-7-11-22/h2-11,18H,12-17,19-20H2,1H3,(H,28,29)
• InChIKey: PBAYUCVFAIVRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475458
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07022174
• LogD (pH = 7.4): 1.6186478
• Log P: 2.9913154
• Molar Refractivity: 135.0507 cm^3
• Polarizability: 52.951843 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -4.34
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 7