N-(2H-1,3-benzodioxol-5-yl)-8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 749364
• Molecular Formular: C20H27N3O5
• Molecular Mass: 389.44548
• Monoisotopic Mass: 389.19507098
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCOC)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)Nc2ccc3c(c2)OCO3)CCC1=O
• InChI: InChI=1S/C20H27N3O5/c1-26-10-9-22-12-20(7-5-18(22)24)6-2-8-23(13-20)19(25)21-15-3-4-16-17(11-15)28-14-27-16/h3-4,11H,2,5-10,12-14H2,1H3,(H,21,25)
• InChIKey: QZRYHRRZNKAEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.482434
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.94147134
• LogD (pH = 7.4): 0.9414712
• Log P: 0.9414715
• Molar Refractivity: 103.2096 cm^3
• Polarizability: 39.575817 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -3.28
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 4