1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-[(2-methylphenyl)sulfanyl]ethan-1-one

• ChemBase ID: 352937
• Molecular Formular: C18H26N2OS
• Molecular Mass: 318.47684
• Monoisotopic Mass: 318.17658446
• SMILES: N1(C(=O)CSc2c(C)cccc2)CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCNCC2)CSc1ccccc1C
• InChI: InChI=1S/C18H26N2OS/c1-15-4-2-3-5-16(15)22-14-17(21)20-12-8-18(9-13-20)6-10-19-11-7-18/h2-5,19H,6-14H2,1H3
• InChIKey: NWQDXAIDHIPARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-[(2-methylphenyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-[(2-methylphenyl)sulfanyl]ethanone
• Synonyms: 3-{[(2-methylphenyl)thio]acetyl}-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.847729
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0115123
• LogD (pH = 7.4): -0.5383142
• Log P: 2.2194314
• Molar Refractivity: 94.1018 cm^3
• Polarizability: 36.68034 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.0
• LOG S: -4.08
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3