8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 522719
• Molecular Formular: C25H36N6O2
• Molecular Mass: 452.59234
• Monoisotopic Mass: 452.28997442
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1)C)C)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1C)C)CCCc1cccnc1)C
• InChI: InChI=1S/C25H36N6O2/c1-19(2)17-31-24(33)30(12-6-8-21-7-5-11-26-15-21)23(32)25(31)9-13-29(14-10-25)18-22-16-27-28(4)20(22)3/h5,7,11,15-16,19H,6,8-10,12-14,17-18H2,1-4H3
• InChIKey: WGSSJGIHZUFAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-isobutyl-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7342069
• LogD (pH = 7.4): 1.1279176
• Log P: 2.088313
• Molar Refractivity: 140.552 cm^3
• Polarizability: 49.465187 Å^3
• Polar Surface Area: 74.57 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: 1.6
• LOG S: -4.33
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 7