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

• ChemBase ID: 642215
• 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)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)CCCc1cccnc1
• InChI: InChI=1S/C23H32N6O2/c1-4-29-22(31)28(12-6-8-19-7-5-11-24-15-19)21(30)23(29)9-13-27(14-10-23)17-20-16-26(3)25-18(20)2/h5,7,11,15-16H,4,6,8-10,12-14,17H2,1-3H3
• InChIKey: PWGJFMIUZLIEFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-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): -1.6647962
• LogD (pH = 7.4): 0.1989388
• Log P: 1.1326268
• Molar Refractivity: 130.9982 cm^3
• Polarizability: 45.785336 Å^3
• Polar Surface Area: 74.57 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: 0.67
• LOG S: -3.74
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6