9-[(4-methanesulfonylphenyl)methyl]-3-methyl-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 584485
• Molecular Formular: C19H30N2O2S
• Molecular Mass: 350.5187
• Monoisotopic Mass: 350.20279921
• SMILES: S(=O)(=O)(c1ccc(CN2CCC3(CCN(CC3)C)CCC2)cc1)C
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H30N2O2S/c1-20-13-9-19(10-14-20)8-3-12-21(15-11-19)16-17-4-6-18(7-5-17)24(2,22)23/h4-7H,3,8-16H2,1-2H3
• InChIKey: ZTEZYHQZLNEQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-methanesulfonylphenyl)methyl]-3-methyl-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-[(4-methanesulfonylphenyl)methyl]-3-methyl-3,9-diazaspiro[5.6]dodecane
• Synonyms: 3-methyl-9-[4-(methylsulfonyl)benzyl]-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4849026
• LogD (pH = 7.4): -0.98038125
• Log P: 1.8800558
• Molar Refractivity: 100.8959 cm^3
• Polarizability: 39.997246 Å^3
• Polar Surface Area: 40.62 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: 1.62
• LOG S: -2.13
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3