2-(3-methylbut-2-en-1-yl)-8-(pyridine-3-sulfonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 638318
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1)c1cnccc1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)S(=O)(=O)c1cccnc1)C
• InChI: InChI=1S/C18H25N3O3S/c1-15(2)5-9-20-14-18(12-17(20)22)6-10-21(11-7-18)25(23,24)16-4-3-8-19-13-16/h3-5,8,13H,6-7,9-12,14H2,1-2H3
• InChIKey: HRYYWMGSFVCAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbut-2-en-1-yl)-8-(pyridine-3-sulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(3-methylbut-2-en-1-yl)-8-(pyridine-3-sulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3-methyl-2-buten-1-yl)-8-(3-pyridinylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6101618
• LogD (pH = 7.4): 0.61017686
• Log P: 0.61017704
• Molar Refractivity: 97.5317 cm^3
• Polarizability: 38.175663 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: 2.32
• LOG S: -3.83
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3