8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 687146
• Molecular Formular: C23H32N6O2
• Molecular Mass: 424.53918
• Monoisotopic Mass: 424.25867429
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)Cc1ccccn1)C
• InChI: InChI=1S/C23H32N6O2/c1-17(2)13-29-22(31)28(16-20-7-5-6-10-24-20)21(30)23(29)8-11-27(12-9-23)15-19-14-26(4)25-18(19)3/h5-7,10,14,17H,8-9,11-13,15-16H2,1-4H3
• InChIKey: OIZDXFYGBBQWHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-isobutyl-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3536878
• LogD (pH = 7.4): 0.43578786
• Log P: 1.3683641
• Molar Refractivity: 130.1156 cm^3
• Polarizability: 45.784054 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.89
• LOG S: -3.52
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 5