2-(3-methylbutyl)-8-(pyrrolidine-1-sulfonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 523964
• Molecular Formular: C18H33N3O3S
• Molecular Mass: 371.53792
• Monoisotopic Mass: 371.22426293
• SMILES: S(=O)(=O)(N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)N1CCCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)S(=O)(=O)N2CCCC2)CCC1=O)C
• InChI: InChI=1S/C18H33N3O3S/c1-16(2)7-13-19-14-18(9-6-17(19)22)8-5-12-21(15-18)25(23,24)20-10-3-4-11-20/h16H,3-15H2,1-2H3
• InChIKey: FIGLQEBTNPVLPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)-8-(pyrrolidine-1-sulfonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methylbutyl)-8-(pyrrolidine-1-sulfonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methylbutyl)-8-(pyrrolidin-1-ylsulfonyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9605656
• LogD (pH = 7.4): 0.9605667
• Log P: 0.9605667
• Molar Refractivity: 99.3997 cm^3
• Polarizability: 39.762886 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.03
• LOG S: -2.79
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3