9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 499958
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c1(c(nn(c1)C)C)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2cn(nc2C)C)CCC1=O
• InChI: InChI=1S/C17H28N4O2/c1-14-15(11-19(2)18-14)12-20-7-5-17(6-8-20)4-3-16(23)21(13-17)9-10-22/h11,22H,3-10,12-13H2,1-2H3
• InChIKey: QHWPZFHRAQFFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.26341
• LogD (pH = 7.4): -1.5256001
• Log P: -0.33168587
• Molar Refractivity: 101.55 cm^3
• Polarizability: 34.661522 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.27
• LOG S: -2.62
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4