8-(propane-2-sulfonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 598674
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(N1CC2(CN(C(=O)CC2)Cc2cnccc2)CCC1)C(C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)S(=O)(=O)C(C)C
• InChI: InChI=1S/C18H27N3O3S/c1-15(2)25(23,24)21-10-4-7-18(14-21)8-6-17(22)20(13-18)12-16-5-3-9-19-11-16/h3,5,9,11,15H,4,6-8,10,12-14H2,1-2H3
• InChIKey: WHDWFFNGLOBDDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(propane-2-sulfonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(propane-2-sulfonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(isopropylsulfonyl)-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4648411
• LogD (pH = 7.4): 0.5361059
• Log P: 0.5371155
• Molar Refractivity: 96.7391 cm^3
• Polarizability: 38.451702 Å^3
• Polar Surface Area: 70.58 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: 1.19
• LOG S: -1.58
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3