8-methanesulfonyl-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 719911
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(N1CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H25N3O3S/c1-24(22,23)20-11-4-8-17(14-20)9-6-16(21)19(13-17)12-7-15-5-2-3-10-18-15/h2-3,5,10H,4,6-9,11-14H2,1H3
• InChIKey: PREJBHGDJSODEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methanesulfonyl-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-methanesulfonyl-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(methylsulfonyl)-2-[2-(2-pyridinyl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.26613426
• LogD (pH = 7.4): -0.22274572
• Log P: -0.22216126
• Molar Refractivity: 91.5013 cm^3
• Polarizability: 36.618797 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: 0.86
• LOG S: -1.2
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3