2-{8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase ID: 512914
• Molecular Formular: C20H32N6O3
• Molecular Mass: 404.50648
• Monoisotopic Mass: 404.25358891
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)CC(=O)N)C
• InChI: InChI=1S/C20H32N6O3/c1-14(2)5-8-26-19(29)25(13-17(21)27)18(28)20(26)6-9-24(10-7-20)12-16-11-23(4)22-15(16)3/h11,14H,5-10,12-13H2,1-4H3,(H2,21,27)
• InChIKey: MGKLPEXWYZJFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC Traditional name: 2-{8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• Synonyms: 2-[8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.873534
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8872204
• LogD (pH = 7.4): -1.1146096
• Log P: -0.18225291
• Molar Refractivity: 120.7669 cm^3
• Polarizability: 42.025635 Å^3
• Polar Surface Area: 104.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.47
• LOG S: -2.51
• Polar Surface Area: 104.77 Å^2
• Rotatable Bonds: 6