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

• ChemBase ID: 638131
• Molecular Formular: C18H23N5O3S
• Molecular Mass: 389.47192
• Monoisotopic Mass: 389.15216062
• SMILES: S(=O)(=O)(c1c[nH]nc1)N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)S(=O)(=O)c1cn[nH]c1
• InChI: InChI=1S/C18H23N5O3S/c24-17-3-4-18(14-22(17)13-15-2-1-7-19-10-15)5-8-23(9-6-18)27(25,26)16-11-20-21-12-16/h1-2,7,10-12H,3-6,8-9,13-14H2,(H,20,21)
• InChIKey: AGJCBXXJBHGUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.899365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35043165
• LogD (pH = 7.4): -0.28056848
• Log P: -0.27784327
• Molar Refractivity: 101.3145 cm^3
• Polarizability: 39.341053 Å^3
• Polar Surface Area: 99.26 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: 0.3
• LOG S: -2.31
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3