2-cyclopentyl-9-(1H-pyrazole-4-sulfonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 765843
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: S(=O)(=O)(c1c[nH]nc1)N1CCC2(CN(C(=O)CC2)C2CCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)S(=O)(=O)c1c[nH]nc1
• InChI: InChI=1S/C17H26N4O3S/c22-16-5-6-17(13-21(16)14-3-1-2-4-14)7-9-20(10-8-17)25(23,24)15-11-18-19-12-15/h11-12,14H,1-10,13H2,(H,18,19)
• InChIKey: GIPUODPDUQZIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.899008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57003623
• LogD (pH = 7.4): 0.56869376
• Log P: 0.5700579
• Molar Refractivity: 95.272 cm^3
• Polarizability: 37.28885 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.27
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2