2-(2-methoxyethyl)-8-[2-(1-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 642034
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)Cc2cn(c3c2cccc3)C)CCC1=O
• InChI: InChI=1S/C23H31N3O3/c1-24-15-18(19-6-3-4-7-20(19)24)14-22(28)25-11-5-9-23(16-25)10-8-21(27)26(17-23)12-13-29-2/h3-4,6-7,15H,5,8-14,16-17H2,1-2H3
• InChIKey: LNNLTKOWNRHFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-8-[2-(1-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-methoxyethyl)-8-[2-(1-methylindol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-methoxyethyl)-8-[(1-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.1
• LOG S: -3.89
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.5673167
• LogD (pH = 7.4): 1.567317
• Log P: 1.567317
• Molar Refractivity: 113.016 cm^3
• Polarizability: 44.720787 Å^3
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0