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

• ChemBase ID: 460826
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: S(=O)(=O)(c1cn(nc1)CCC)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: CCCn1ncc(c1)S(=O)(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C16H26N4O3S/c1-3-8-19-12-14(11-17-19)24(22,23)20-9-6-16(7-10-20)5-4-15(21)18(2)13-16/h11-12H,3-10,13H2,1-2H3
• InChIKey: TWWQBECKYBTPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-9-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-methyl-9-(1-propylpyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-methyl-9-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21835981
• LogD (pH = 7.4): 0.21836244
• Log P: 0.21836247
• Molar Refractivity: 103.3474 cm^3
• Polarizability: 36.094925 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.05
• LOG S: -2.68
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3