2-ethyl-9-(2-methylbenzenesulfonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 413605
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)c1c(C)cccc1
• Canonical SMILES: CCN1CC2(CCN(CC2)S(=O)(=O)c2ccccc2C)CCC1=O
• InChI: InChI=1S/C18H26N2O3S/c1-3-19-14-18(9-8-17(19)21)10-12-20(13-11-18)24(22,23)16-7-5-4-6-15(16)2/h4-7H,3,8-14H2,1-2H3
• InChIKey: QLLDXONRLIWGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-(2-methylbenzenesulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-9-(2-methylbenzenesulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-9-[(2-methylphenyl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7814013
• LogD (pH = 7.4): 1.7814014
• Log P: 1.7814014
• Molar Refractivity: 94.9612 cm^3
• Polarizability: 37.385582 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -4.0
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2