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

• ChemBase ID: 754589
• Molecular Formular: C25H36N6O2
• Molecular Mass: 452.59234
• Monoisotopic Mass: 452.28997442
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)CCCc1ccncc1)C
• InChI: InChI=1S/C25H36N6O2/c1-20(2)8-14-31-24(33)30(13-4-5-21-6-11-26-12-7-21)23(32)25(31)9-15-29(16-10-25)19-22-17-27-28(3)18-22/h6-7,11-12,17-18,20H,4-5,8-10,13-16,19H2,1-3H3
• InChIKey: NOYROCBBAKANNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(3-methylbutyl)-8-[(1-methylpyrazol-4-yl)methyl]-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-(3-methylbutyl)-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(4-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): -0.38448453
• LogD (pH = 7.4): 1.5000569
• Log P: 2.2553668
• Molar Refractivity: 140.0803 cm^3
• Polarizability: 49.543186 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.91
• LOG S: -4.49
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 8