7-(2-methoxy-5-methylbenzenesulfonyl)-2-methyl-2,7-diazaspiro[4.5]decane

• ChemBase ID: 714736
• Molecular Formular: C17H26N2O3S
• Molecular Mass: 338.46494
• Monoisotopic Mass: 338.1664137
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)N1CC2(CN(CC2)C)CCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCC2(C1)CCN(C2)C)C
• InChI: InChI=1S/C17H26N2O3S/c1-14-5-6-15(22-3)16(11-14)23(20,21)19-9-4-7-17(13-19)8-10-18(2)12-17/h5-6,11H,4,7-10,12-13H2,1-3H3
• InChIKey: ZBXIOXGVEVVMQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxy-5-methylbenzenesulfonyl)-2-methyl-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(2-methoxy-5-methylbenzenesulfonyl)-2-methyl-2,7-diazaspiro[4.5]decane
• Synonyms: 7-[(2-methoxy-5-methylphenyl)sulfonyl]-2-methyl-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7441937
• LogD (pH = 7.4): 1.0294528
• Log P: 1.9301611
• Molar Refractivity: 92.2953 cm^3
• Polarizability: 36.532475 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -2.85
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2