9-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 855308
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: S(=O)(=O)(c1c(nn(c1)C)C)N1CCC2(CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: C=CCN1CC2(CCN(CC2)S(=O)(=O)c2cn(nc2C)C)CCC1=O
• InChI: InChI=1S/C17H26N4O3S/c1-4-9-20-13-17(6-5-16(20)22)7-10-21(11-8-17)25(23,24)15-12-19(3)18-14(15)2/h4,12H,1,5-11,13H2,2-3H3
• InChIKey: ZOVMPDKNRRWSTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1,3-dimethylpyrazol-4-ylsulfonyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-allyl-9-[(1,3-dimethyl-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): 0.20161712
• LogD (pH = 7.4): 0.20165166
• Log P: 0.20165211
• Molar Refractivity: 107.829 cm^3
• Polarizability: 37.602657 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: 1.28
• LOG S: -2.96
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3