9-(propane-1-sulfonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 410267
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C19H29N3O3S/c1-2-14-26(24,25)22-12-8-19(9-13-22)7-5-18(23)21(16-19)11-6-17-4-3-10-20-15-17/h3-4,10,15H,2,5-9,11-14,16H2,1H3
• InChIKey: VVNLVGVIUJTZBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(propane-1-sulfonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(propane-1-sulfonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(propylsulfonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.53274673
• LogD (pH = 7.4): 0.6223221
• Log P: 0.6236274
• Molar Refractivity: 101.6295 cm^3
• Polarizability: 40.28978 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.79
• LOG S: -2.2
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 5