1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 823865
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: n1(nc(cc1)C)CC(=O)N1CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CCCCC1)Cn1ccc(n1)C
• InChI: InChI=1S/C21H34N4O/c1-18-8-12-25(22-18)15-20(26)24-13-10-21(17-24)9-5-11-23(16-21)14-19-6-3-2-4-7-19/h8,12,19H,2-7,9-11,13-17H2,1H3
• InChIKey: WRUFSPAIKDTQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone
• Synonyms: 7-(cyclohexylmethyl)-2-[(3-methyl-1H-pyrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1555724
• LogD (pH = 7.4): -0.31861228
• Log P: 2.3129344
• Molar Refractivity: 115.7797 cm^3
• Polarizability: 40.75188 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.51
• LOG S: -3.41
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4