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

• ChemBase ID: 528188
• Molecular Formular: C15H24N4O4S
• Molecular Mass: 356.44046
• Monoisotopic Mass: 356.15182627
• SMILES: S(=O)(=O)(c1c[nH]nc1)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)S(=O)(=O)c2c[nH]nc2)CCC1=O
• InChI: InChI=1S/C15H24N4O4S/c1-23-9-8-18-12-15(3-2-14(18)20)4-6-19(7-5-15)24(21,22)13-10-16-17-11-13/h10-11H,2-9,12H2,1H3,(H,16,17)
• InChIKey: QXRKPMILUOQRJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-9-(1H-pyrazole-4-sulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-methoxyethyl)-9-(1H-pyrazole-4-sulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-methoxyethyl)-9-(1H-pyrazol-4-ylsulfonyl)-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): -0.8316406
• LogD (pH = 7.4): -0.8329836
• Log P: -0.83161944
• Molar Refractivity: 89.9023 cm^3
• Polarizability: 35.07807 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -3.24
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 4