8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 473108
• Molecular Formular: C22H38N6O2
• Molecular Mass: 418.57612
• Monoisotopic Mass: 418.30562449
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1)C)C)CC2)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1C)C)CCN(C)C)C
• InChI: InChI=1S/C22H38N6O2/c1-17(2)7-10-28-21(30)27(14-13-24(4)5)20(29)22(28)8-11-26(12-9-22)16-19-15-23-25(6)18(19)3/h15,17H,7-14,16H2,1-6H3
• InChIKey: CQMHCGQYPKQSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.3903275
• LogD (pH = 7.4): -0.8721098
• Log P: 1.2335421
• Molar Refractivity: 131.4374 cm^3
• Polarizability: 45.982803 Å^3
• Polar Surface Area: 64.92 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: 1.75
• LOG S: -2.27
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 6