2-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 592772
• Molecular Formular: C16H23ClN4O3
• Molecular Mass: 354.83182
• Monoisotopic Mass: 354.1458683
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)c(cn(n1)C)Cl
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C16H23ClN4O3/c1-19-10-12(17)13(18-19)14(22)21-7-5-16(11-21)4-3-6-20(15(16)23)8-9-24-2/h10H,3-9,11H2,1-2H3
• InChIKey: IROJFEDLZCCFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(4-chloro-1-methylpyrazole-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5939263
• LogD (pH = 7.4): 0.59392685
• Log P: 0.59392685
• Molar Refractivity: 101.9224 cm^3
• Polarizability: 34.478043 Å^3
• Polar Surface Area: 67.67 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: -0.28
• LOG S: -2.86
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4