2-[2-(dimethylamino)ethyl]-9-{[2-(methylsulfanyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 528258
• Molecular Formular: C21H33N3OS
• Molecular Mass: 375.57122
• Monoisotopic Mass: 375.23443369
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(SC)cccc1)CC2)CCN(C)C
• Canonical SMILES: CSc1ccccc1CN1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C21H33N3OS/c1-22(2)14-15-24-17-21(9-8-20(24)25)10-12-23(13-11-21)16-18-6-4-5-7-19(18)26-3/h4-7H,8-17H2,1-3H3
• InChIKey: LOFJZTHQAPNQMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethyl]-9-{[2-(methylsulfanyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-9-{[2-(methylsulfanyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-9-[2-(methylthio)benzyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.570798
• LogD (pH = 7.4): -0.18921356
• Log P: 2.4460475
• Molar Refractivity: 112.5408 cm^3
• Polarizability: 43.811108 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -4.15
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6