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

• ChemBase ID: 492564
• Molecular Formular: C17H26N4O4S
• Molecular Mass: 382.47774
• Monoisotopic Mass: 382.16747633
• SMILES: S(=O)(=O)(c1c[nH]nc1)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)S(=O)(=O)c1c[nH]nc1
• InChI: InChI=1S/C17H26N4O4S/c22-16-3-4-17(13-20(16)12-14-2-1-9-25-14)5-7-21(8-6-17)26(23,24)15-10-18-19-11-15/h10-11,14H,1-9,12-13H2,(H,18,19)
• InChIKey: XPZBDJXTEVFHJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.899008
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36607617
• LogD (pH = 7.4): -0.3674191
• Log P: -0.36605492
• Molar Refractivity: 97.1135 cm^3
• Polarizability: 38.021576 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -3.43
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 3