8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 572004
• Molecular Formular: C15H22N4O5S
• Molecular Mass: 370.42398
• Monoisotopic Mass: 370.13109082
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)S(=O)(=O)c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H22N4O5S/c1-9-13(10(2)17-16-9)25(23,24)19-6-4-15(5-7-19)11(14(21)22)8-12(20)18(15)3/h11H,4-8H2,1-3H3,(H,16,17)(H,21,22)
• InChIKey: DCKMKDHRHWNFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.371109
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.710833
• LogD (pH = 7.4): -4.9750648
• Log P: -1.7862906
• Molar Refractivity: 90.031 cm^3
• Polarizability: 34.834026 Å^3
• Polar Surface Area: 123.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 2
• Log P: 0.59
• LOG S: -2.4
• Polar Surface Area: 123.67 Å^2