1-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase ID: 494594
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: N1(C(=O)CN(CCOC)C)CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: COCCN(CC(=O)N1CCCC2(C1)CCCN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C22H35N3O2/c1-23(14-15-27-2)17-21(26)25-13-7-11-22(19-25)10-6-12-24(18-22)16-20-8-4-3-5-9-20/h3-5,8-9H,6-7,10-19H2,1-2H3
• InChIKey: KVNUCKSXVRTKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC Traditional name: 1-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-2-[(2-methoxyethyl)(methyl)amino]ethanone
• Synonyms: 2-(8-benzyl-2,8-diazaspiro[5.5]undec-2-yl)-N-(2-methoxyethyl)-N-methyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9443278
• LogD (pH = 7.4): 0.13469592
• Log P: 1.9784108
• Molar Refractivity: 110.727 cm^3
• Polarizability: 43.293987 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -3.58
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7